N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide

C25H27N3O3S — CID 60556415

IUPACN-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3c3ccncc3)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-19-6-10-22(11-7-19)27-32(30,31)23-12-8-21(9-13-23)25(29)28-18-4-2-3-5-24(28)20-14-16-26-17-15-20/h6-17,24,27H,2-5,18H2,1H3
InChIKeyRCTVHSCLPDLHHG-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.95
Rot. Bonds5

About N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide

N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide (PubChem CID 60556415) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
PubChem CID60556415
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3c3ccncc3)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-19-6-10-22(11-7-19)27-32(30,31)23-12-8-21(9-13-23)25(29)28-18-4-2-3-5-24(28)20-14-16-26-17-15-20/h6-17,24,27H,2-5,18H2,1H3
InChIKeyRCTVHSCLPDLHHG-UHFFFAOYSA-N
XLogP4.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
CID 55963104
N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25356577
N-pyridin-4-yl-4-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949204
N-pyridin-4-yl-4-[(2S)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949206
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55961564
(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764698
4-methyl-2-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 166186122
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 86998562

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide (CID 60556415) is N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3c3ccncc3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide?
The InChIKey is RCTVHSCLPDLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-19-6-10-22(11-7-19)27-32(30,31)23-12-8-21(9-13-23)25(29)28-18-4-2-3-5-24(28)20-14-16-26-17-15-20/h6-17,24,27H,2-5,18H2,1H3.
What are the key properties of N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide?
N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide has a molecular weight of 449.58 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 60556415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).