(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide

C13H19BrN2O3S — CID 40579947

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O3S/c1-3-4-9-15-13(17)10(2)16-20(18,19)12-7-5-11(14)6-8-12/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyFDTQXBGXSPVAGF-JTQLQIEISA-N
MW363.28 g/mol
LogP2.03
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide (PubChem CID 40579947) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
PubChem CID40579947
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O3S/c1-3-4-9-15-13(17)10(2)16-20(18,19)12-7-5-11(14)6-8-12/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyFDTQXBGXSPVAGF-JTQLQIEISA-N
XLogP2.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 4312518
2-[(4-bromophenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 2963977
N-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
2-[(4-bromophenyl)sulfonylamino]-N-prop-2-enylpropanamide
CID 4531040
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 41330953
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
N-(3-hydroxypropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 4545843
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 1093339
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-N-pentylbutanamide
CID 43002628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide (CID 40579947) is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
The InChIKey is FDTQXBGXSPVAGF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-3-4-9-15-13(17)10(2)16-20(18,19)12-7-5-11(14)6-8-12/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 2.03, 7 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]-N-butylpropanamide is sourced from PubChem (CID 40579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).