(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide

C15H19BrN4O3S2 — CID 31849756

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-20-9-7-14(18-20)17-15(21)13(8-10-24-2)19-25(22,23)12-5-3-11(16)4-6-12/h3-7,9,13,19H,8,10H2,1-2H3,(H,17,18,21)/t13-/m0/s1
InChIKeyOFNNNWFIUPOATL-ZDUSSCGKSA-N
MW447.38 g/mol
LogP2.22
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide (PubChem CID 31849756) has the molecular formula C15H19BrN4O3S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
PubChem CID31849756
Molecular FormulaC15H19BrN4O3S2
Molecular Weight447.38 g/mol
Exact Mass446.01
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-20-9-7-14(18-20)17-15(21)13(8-10-24-2)19-25(22,23)12-5-3-11(16)4-6-12/h3-7,9,13,19H,8,10H2,1-2H3,(H,17,18,21)/t13-/m0/s1
InChIKeyOFNNNWFIUPOATL-ZDUSSCGKSA-N
XLogP2.22
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 19032889
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-N-pentylbutanamide
CID 43002628
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
(2S)-2-[(4-bromophenyl)sulfonylamino]-N,N'-diphenylpentanediamide
CID 25197367
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 41103941
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide (CID 31849756) is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccn(C)n1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
The InChIKey is OFNNNWFIUPOATL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19BrN4O3S2/c1-20-9-7-14(18-20)17-15(21)13(8-10-24-2)19-25(22,23)12-5-3-11(16)4-6-12/h3-7,9,13,19H,8,10H2,1-2H3,(H,17,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide has a molecular weight of 447.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 31849756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).