(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide

C14H17BrN2O3S — CID 60618353

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C14H17BrN2O3S/c1-4-9-16-14(18)13(10(2)3)17-21(19,20)12-7-5-11(15)6-8-12/h1,5-8,10,13,17H,9H2,2-3H3,(H,16,18)/t13-/m0/s1
InChIKeyWMIPWXYRBCYETR-ZDUSSCGKSA-N
MW373.27 g/mol
LogP1.50
Rot. Bonds6

About (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide (PubChem CID 60618353) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
PubChem CID60618353
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C14H17BrN2O3S/c1-4-9-16-14(18)13(10(2)3)17-21(19,20)12-7-5-11(15)6-8-12/h1,5-8,10,13,17H,9H2,2-3H3,(H,16,18)/t13-/m0/s1
InChIKeyWMIPWXYRBCYETR-ZDUSSCGKSA-N
XLogP1.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119499904
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
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
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
CID 27760935
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide (CID 60618353) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide is C#CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide?
The InChIKey is WMIPWXYRBCYETR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-4-9-16-14(18)13(10(2)3)17-21(19,20)12-7-5-11(15)6-8-12/h1,5-8,10,13,17H,9H2,2-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide has a molecular weight of 373.27 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 60618353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).