N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide

C14H21N3O3S — CID 119414359

IUPACN-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H21N3O3S/c1-11-4-5-13(16-21(2,19)20)12(10-11)14(18)17-8-3-6-15-7-9-17/h4-5,10,15-16H,3,6-9H2,1-2H3
InChIKeyBVVSHKPMIOMXEG-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.80
Rot. Bonds3

About N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide

N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide (PubChem CID 119414359) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
PubChem CID119414359
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H21N3O3S/c1-11-4-5-13(16-21(2,19)20)12(10-11)14(18)17-8-3-6-15-7-9-17/h4-5,10,15-16H,3,6-9H2,1-2H3
InChIKeyBVVSHKPMIOMXEG-UHFFFAOYSA-N
XLogP0.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide
CID 120659577
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
N-[2-[4-(aminomethyl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119422947
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
N-[2-(azepane-1-carbonyl)-4-chlorophenyl]methanesulfonamide
CID 49191872
6-[2-(methanesulfonamido)-5-methylbenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175296
N-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119621812
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
CID 46996879
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide (CID 119414359) is N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide?
The InChIKey is BVVSHKPMIOMXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-4-5-13(16-21(2,19)20)12(10-11)14(18)17-8-3-6-15-7-9-17/h4-5,10,15-16H,3,6-9H2,1-2H3.
What are the key properties of N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide?
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 119414359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).