3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine — IUPAC name, SMILES, InChIKey & properties

Name: 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine

3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine (PubChem CID 158184180) has the molecular formula C131H200ClIN6O15S6 and a molecular weight of 2453.83 g/mol. Its IUPAC name is 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine.

Molecular Properties

Compound Name	3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine
PubChem CID	158184180
Molecular Formula	C131H200ClIN6O15S6
Molecular Weight	2453.83 g/mol
Exact Mass	2451.21
IUPAC Name	3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine
SMILES	CC(=O)N(C)c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(I)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CCCCC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CCNCC2)cc1.CCn1c2ccccc2c2cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc21.Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChI	InChI=1S/C26H32ClNO4S.C25H35NO2S.C22H37NO2S.C21H36N2O2S.C20H33NO3S.C17H27IO2S/c1-18-16-19(10-8-6-5-7-9-15-33(31,32)26(2,3)4)11-14-23(18)28-24(29)21-13-12-20(27)17-22(21)25(28)30;1-5-26-23-15-11-10-14-21(23)22-19-20(16-17-24(22)26)13-9-7-6-8-12-18-29(27,28)25(2,3)4;1-22(2,3)26(24,25)19-11-6-4-5-8-12-20-13-15-21(16-14-20)23-17-9-7-10-18-23;1-21(2,3)26(24,25)18-8-6-4-5-7-9-19-10-12-20(13-11-19)23-16-14-22-15-17-23;1-17(22)21(5)19-14-12-18(13-15-19)11-9-7-6-8-10-16-25(23,24)20(2,3)4;1-17(2,3)21(19,20)14-8-6-4-5-7-9-15-10-12-16(18)13-11-15/h11-14,16-17H,5-10,15H2,1-4H3;10-11,14-17,19H,5-9,12-13,18H2,1-4H3;13-16H,4-12,17-19H2,1-3H3;10-13,22H,4-9,14-18H2,1-3H3;12-15H,6-11,16H2,1-5H3;10-13H,4-9,14H2,1-3H3
InChIKey	FYYHVMQZZLSOBW-UHFFFAOYSA-N
XLogP	31.23
TPSA	285.97 Å²
H-Bond Donors	1
H-Bond Acceptors	19
Rotatable Bonds	53
Heavy Atoms	160
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2453.83
LogP ≤ 5	31.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine?

The IUPAC name of 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine (CID 158184180) is 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine.

What is the SMILES notation for 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine?

The canonical SMILES for 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine is CC(=O)N(C)c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(I)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CCCCC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(N2CCNCC2)cc1.CCn1c2ccccc2c2cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc21.Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.

What is the InChIKey of 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine?

The InChIKey is FYYHVMQZZLSOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4S.C25H35NO2S.C22H37NO2S.C21H36N2O2S.C20H33NO3S.C17H27IO2S/c1-18-16-19(10-8-6-5-7-9-15-33(31,32)26(2,3)4)11-14-23(18)28-24(29)21-13-12-20(27)17-22(21)25(28)30;1-5-26-23-15-11-10-14-21(23)22-19-20(16-17-24(22)26)13-9-7-6-8-12-18-29(27,28)25(2,3)4;1-22(2,3)26(24,25)19-11-6-4-5-8-12-20-13-15-21(16-14-20)23-17-9-7-10-18-23;1-21(2,3)26(24,25)18-8-6-4-5-7-9-19-10-12-20(13-11-19)23-16-14-22-15-17-23;1-17(22)21(5)19-14-12-18(13-15-19)11-9-7-6-8-10-16-25(23,24)20(2,3)4;1-17(2,3)21(19,20)14-8-6-4-5-7-9-15-10-12-16(18)13-11-15/h11-14,16-17H,5-10,15H2,1-4H3;10-11,14-17,19H,5-9,12-13,18H2,1-4H3;13-16H,4-12,17-19H2,1-3H3;10-13,22H,4-9,14-18H2,1-3H3;12-15H,6-11,16H2,1-5H3;10-13H,4-9,14H2,1-3H3.

What are the key properties of 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine?

Where does this data come from?

All data for 3-(7-tert-butylsulfonylheptyl)-9-ethylcarbazole;1-(7-tert-butylsulfonylheptyl)-4-iodobenzene;2-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-(7-tert-butylsulfonylheptyl)phenyl]-N-methylacetamide;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperazine;1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine is sourced from PubChem (CID 158184180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).