N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide

C13H18BrN3O4S — CID 9166071

IUPACN-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
SMILESCC(=O)NNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C13H18BrN3O4S/c1-8(2)12(13(19)16-15-9(3)18)17-22(20,21)11-6-4-10(14)5-7-11/h4-8,12,17H,1-3H3,(H,15,18)(H,16,19)/t12-/m0/s1
InChIKeyKVXCTVWTPAAIHR-LBPRGKRZSA-N
MW392.28 g/mol
LogP0.92
Rot. Bonds5

About N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide

N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide (PubChem CID 9166071) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
PubChem CID9166071
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC NameN-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
SMILESCC(=O)NNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C13H18BrN3O4S/c1-8(2)12(13(19)16-15-9(3)18)17-22(20,21)11-6-4-10(14)5-7-11/h4-8,12,17H,1-3H3,(H,15,18)(H,16,19)/t12-/m0/s1
InChIKeyKVXCTVWTPAAIHR-LBPRGKRZSA-N
XLogP0.92
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(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)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 42907952
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 27770091
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 41330953
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide (CID 9166071) is N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide is CC(=O)NNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide?
The InChIKey is KVXCTVWTPAAIHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c1-8(2)12(13(19)16-15-9(3)18)17-22(20,21)11-6-4-10(14)5-7-11/h4-8,12,17H,1-3H3,(H,15,18)(H,16,19)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide?
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide has a molecular weight of 392.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 9166071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).