3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide

C27H31N3O4S — CID 55956313

IUPAC3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3cc(S(=O)(=O)Nc4ccccc4C)ccc3C)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-20-9-14-24(35(32,33)28-26-8-5-4-7-21(26)2)19-25(20)27(31)30-16-6-15-29(17-18-30)22-10-12-23(34-3)13-11-22/h4-5,7-14,19,28H,6,15-18H2,1-3H3
InChIKeyOUXKOPXABNXMDD-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.47
Rot. Bonds6

About 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide

3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 55956313) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
PubChem CID55956313
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3cc(S(=O)(=O)Nc4ccccc4C)ccc3C)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-20-9-14-24(35(32,33)28-26-8-5-4-7-21(26)2)19-25(20)27(31)30-16-6-15-29(17-18-30)22-10-12-23(34-3)13-11-22/h4-5,7-14,19,28H,6,15-18H2,1-3H3
InChIKeyOUXKOPXABNXMDD-UHFFFAOYSA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
4-methyl-N-(2-methylphenyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56550836
N-[2-(azepane-1-carbonyl)phenyl]-6-methoxynaphthalene-2-sulfonamide
CID 100525119
N-(2-fluorophenyl)-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 8707607
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119411385
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55720454
4-(4-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6460818
4-chloro-N-[2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 39556509
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide (CID 55956313) is 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide is COc1ccc(N2CCCN(C(=O)c3cc(S(=O)(=O)Nc4ccccc4C)ccc3C)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is OUXKOPXABNXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-9-14-24(35(32,33)28-26-8-5-4-7-21(26)2)19-25(20)27(31)30-16-6-15-29(17-18-30)22-10-12-23(34-3)13-11-22/h4-5,7-14,19,28H,6,15-18H2,1-3H3.
What are the key properties of 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 55956313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).