[4-(azepan-4-ylamino)phenyl]methanesulfonamide

C13H21N3O2S — CID 103981467

IUPAC[4-(azepan-4-ylamino)phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(NC2CCCNCC2)cc1
InChIInChI=1S/C13H21N3O2S/c14-19(17,18)10-11-3-5-13(6-4-11)16-12-2-1-8-15-9-7-12/h3-6,12,15-16H,1-2,7-10H2,(H2,14,17,18)
InChIKeyRURMWBVADZKAHN-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.03
Rot. Bonds4

About [4-(azepan-4-ylamino)phenyl]methanesulfonamide

[4-(azepan-4-ylamino)phenyl]methanesulfonamide (PubChem CID 103981467) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is [4-(azepan-4-ylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-(azepan-4-ylamino)phenyl]methanesulfonamide
PubChem CID103981467
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name[4-(azepan-4-ylamino)phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(NC2CCCNCC2)cc1
InChIInChI=1S/C13H21N3O2S/c14-19(17,18)10-11-3-5-13(6-4-11)16-12-2-1-8-15-9-7-12/h3-6,12,15-16H,1-2,7-10H2,(H2,14,17,18)
InChIKeyRURMWBVADZKAHN-UHFFFAOYSA-N
XLogP1.03
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-4-ylamino)phenyl]ethanesulfonamide
CID 103981671
[4-[(3-cyclopropylcyclohexyl)amino]phenyl]methanesulfonamide
CID 64594287
N-(4-ethylphenyl)piperidin-4-amine
CID 43829435
N-(4-butan-2-ylphenyl)azepan-4-amine
CID 103981065
1-[4-(azepan-4-ylamino)phenyl]-3-methylurea
CID 103981461
[4-(cyclopropylmethylamino)phenyl]methanesulfonamide
CID 43745277
N-[4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 43455238
1-[4-(azepan-4-ylamino)phenyl]pyrrolidin-2-one
CID 103981052
4-(azepan-4-ylamino)-2-chlorobenzamide
CID 103981405
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
(3R)-N-(4-bromophenyl)piperidin-3-amine
CID 167150993
N-(azepan-4-yl)-1H-indol-5-amine
CID 113361399

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-4-ylamino)phenyl]methanesulfonamide?
The IUPAC name of [4-(azepan-4-ylamino)phenyl]methanesulfonamide (CID 103981467) is [4-(azepan-4-ylamino)phenyl]methanesulfonamide.
What is the SMILES notation for [4-(azepan-4-ylamino)phenyl]methanesulfonamide?
The canonical SMILES for [4-(azepan-4-ylamino)phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(NC2CCCNCC2)cc1.
What is the InChIKey of [4-(azepan-4-ylamino)phenyl]methanesulfonamide?
The InChIKey is RURMWBVADZKAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c14-19(17,18)10-11-3-5-13(6-4-11)16-12-2-1-8-15-9-7-12/h3-6,12,15-16H,1-2,7-10H2,(H2,14,17,18).
What are the key properties of [4-(azepan-4-ylamino)phenyl]methanesulfonamide?
[4-(azepan-4-ylamino)phenyl]methanesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-4-ylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 103981467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).