12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide

C24H25N5O5S — CID 5184935

IUPAC12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1
InChIInChI=1S/C24H25N5O5S/c1-14-5-8-16(9-6-14)35(33,34)28-27-21(30)24-12-11-23(4,22(24,2)3)19-20(24)26-18-13-15(29(31)32)7-10-17(18)25-19/h5-10,13,28H,11-12H2,1-4H3,(H,27,30)
InChIKeyNCIJZUWWJHHMTD-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.19
Rot. Bonds5

About 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide

12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide (PubChem CID 5184935) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide.

Molecular Properties

Compound Name12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
PubChem CID5184935
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Name12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1
InChIInChI=1S/C24H25N5O5S/c1-14-5-8-16(9-6-14)35(33,34)28-27-21(30)24-12-11-23(4,22(24,2)3)19-20(24)26-18-13-15(29(31)32)7-10-17(18)25-19/h5-10,13,28H,11-12H2,1-4H3,(H,27,30)
InChIKeyNCIJZUWWJHHMTD-UHFFFAOYSA-N
XLogP3.19
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?
The IUPAC name of 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide (CID 5184935) is 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide.
What is the SMILES notation for 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?
The canonical SMILES for 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1.
What is the InChIKey of 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?
The InChIKey is NCIJZUWWJHHMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-14-5-8-16(9-6-14)35(33,34)28-27-21(30)24-12-11-23(4,22(24,2)3)19-20(24)26-18-13-15(29(31)32)7-10-17(18)25-19/h5-10,13,28H,11-12H2,1-4H3,(H,27,30).
What are the key properties of 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?
12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide has a molecular weight of 495.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,15-trimethyl-N'-(4-methylphenyl)sulfonyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide is sourced from PubChem (CID 5184935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).