(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide

C19H30BrN3O3S — CID 46482120

IUPAC(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCCCC1
InChIInChI=1S/C19H30BrN3O3S/c1-15(2)18(22-27(25,26)17-9-7-16(20)8-10-17)19(24)21-11-14-23-12-5-3-4-6-13-23/h7-10,15,18,22H,3-6,11-14H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyFFHKSKRISCIMBR-SFHVURJKSA-N
MW460.44 g/mol
LogP2.74
Rot. Bonds8

About (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 46482120) has the molecular formula C19H30BrN3O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID46482120
Molecular FormulaC19H30BrN3O3S
Molecular Weight460.44 g/mol
Exact Mass459.12
IUPAC Name(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCCCC1
InChIInChI=1S/C19H30BrN3O3S/c1-15(2)18(22-27(25,26)17-9-7-16(20)8-10-17)19(24)21-11-14-23-12-5-3-4-6-13-23/h7-10,15,18,22H,3-6,11-14H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyFFHKSKRISCIMBR-SFHVURJKSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
CID 55940674
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119499904
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 24504052
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 27770091
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 42907952
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]butanamide
CID 39484110
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
2-acetamido-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
CID 47168553

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide (CID 46482120) is (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCCCC1.
What is the InChIKey of (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is FFHKSKRISCIMBR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H30BrN3O3S/c1-15(2)18(22-27(25,26)17-9-7-16(20)8-10-17)19(24)21-11-14-23-12-5-3-4-6-13-23/h7-10,15,18,22H,3-6,11-14H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 460.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 46482120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).