4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C16H24ClN3O4S2 — CID 30388461

IUPAC4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)CC(C)C
InChIInChI=1S/C16H24ClN3O4S2/c1-11(2)10-15(21)18-19-16(22)14(8-9-25-3)20-26(23,24)13-6-4-12(17)5-7-13/h4-7,11,14,20H,8-10H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyTYRUZUUEHSMFOD-CQSZACIVSA-N
MW421.97 g/mol
LogP1.93
Rot. Bonds9

About 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 30388461) has the molecular formula C16H24ClN3O4S2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID30388461
Molecular FormulaC16H24ClN3O4S2
Molecular Weight421.97 g/mol
Exact Mass421.09
IUPAC Name4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)CC(C)C
InChIInChI=1S/C16H24ClN3O4S2/c1-11(2)10-15(21)18-19-16(22)14(8-9-25-3)20-26(23,24)13-6-4-12(17)5-7-13/h4-7,11,14,20H,8-10H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyTYRUZUUEHSMFOD-CQSZACIVSA-N
XLogP1.93
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55863608
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 30388461) is 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)CC(C)C.
What is the InChIKey of 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is TYRUZUUEHSMFOD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24ClN3O4S2/c1-11(2)10-15(21)18-19-16(22)14(8-9-25-3)20-26(23,24)13-6-4-12(17)5-7-13/h4-7,11,14,20H,8-10H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 421.97 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 30388461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).