(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide

C17H23ClN4O3S — CID 37394130

IUPAC(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCn1cccn1
InChIInChI=1S/C17H23ClN4O3S/c1-13(2)16(17(23)19-9-3-11-22-12-4-10-20-22)21-26(24,25)15-7-5-14(18)6-8-15/h4-8,10,12-13,16,21H,3,9,11H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyVNIJCTIPKGJYDD-INIZCTEOSA-N
MW398.92 g/mol
LogP2.05
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide

(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide (PubChem CID 37394130) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
PubChem CID37394130
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCn1cccn1
InChIInChI=1S/C17H23ClN4O3S/c1-13(2)16(17(23)19-9-3-11-22-12-4-10-20-22)21-26(24,25)15-7-5-14(18)6-8-15/h4-8,10,12-13,16,21H,3,9,11H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyVNIJCTIPKGJYDD-INIZCTEOSA-N
XLogP2.05
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 22207459
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394573
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 24537811
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-methylbutanamide
CID 24538514
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
N-[(2S,3S)-3-methyl-1-oxo-1-(3-pyrazol-1-ylpropylamino)pentan-2-yl]benzamide
CID 37394224
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 51077805
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
2-(4-chlorophenyl)-N-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 19332301
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 55696278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide (CID 37394130) is (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide is CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCn1cccn1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide?
The InChIKey is VNIJCTIPKGJYDD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23ClN4O3S/c1-13(2)16(17(23)19-9-3-11-22-12-4-10-20-22)21-26(24,25)15-7-5-14(18)6-8-15/h4-8,10,12-13,16,21H,3,9,11H2,1-2H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide?
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide has a molecular weight of 398.92 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide is sourced from PubChem (CID 37394130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).