methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate

C42H49N5O8S2 — CID 177417559

IUPACmethyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
SMILESCCCCn1c2ccc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)cc2c2cc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C42H49N5O8S2/c1-6-7-26-47-39-24-18-31(37(10-8-12-41(48)54-4)43-45-56(50,51)33-20-14-29(2)15-21-33)27-35(39)36-28-32(19-25-40(36)47)38(11-9-13-42(49)55-5)44-46-57(52,53)34-22-16-30(3)17-23-34/h14-25,27-28,45-46H,6-13,26H2,1-5H3/b43-37+,44-38+
InChIKeyRHWIJVSWKXTDAK-IURZCWNESA-N
MW816.01 g/mol
LogP7.26
Rot. Bonds19

About methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate

methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate (PubChem CID 177417559) has the molecular formula C42H49N5O8S2 and a molecular weight of 816.01 g/mol. Its IUPAC name is methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
PubChem CID177417559
Molecular FormulaC42H49N5O8S2
Molecular Weight816.01 g/mol
Exact Mass815.30
IUPAC Namemethyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
SMILESCCCCn1c2ccc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)cc2c2cc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C42H49N5O8S2/c1-6-7-26-47-39-24-18-31(37(10-8-12-41(48)54-4)43-45-56(50,51)33-20-14-29(2)15-21-33)27-35(39)36-28-32(19-25-40(36)47)38(11-9-13-42(49)55-5)44-46-57(52,53)34-22-16-30(3)17-23-34/h14-25,27-28,45-46H,6-13,26H2,1-5H3/b43-37+,44-38+
InChIKeyRHWIJVSWKXTDAK-IURZCWNESA-N
XLogP7.26
TPSA174.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.01
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
The IUPAC name of methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate (CID 177417559) is methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate.
What is the SMILES notation for methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
The canonical SMILES for methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate is CCCCn1c2ccc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)cc2c2cc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
The InChIKey is RHWIJVSWKXTDAK-IURZCWNESA-N. The full InChI is InChI=1S/C42H49N5O8S2/c1-6-7-26-47-39-24-18-31(37(10-8-12-41(48)54-4)43-45-56(50,51)33-20-14-29(2)15-21-33)27-35(39)36-28-32(19-25-40(36)47)38(11-9-13-42(49)55-5)44-46-57(52,53)34-22-16-30(3)17-23-34/h14-25,27-28,45-46H,6-13,26H2,1-5H3/b43-37+,44-38+.
What are the key properties of methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate has a molecular weight of 816.01 g/mol, XLogP of 7.26, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate is sourced from PubChem (CID 177417559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).