(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide

C15H17BrN4O4S — CID 127039715

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O4S/c16-10-3-5-12(6-4-10)25(23,24)20-7-1-2-13(20)15(22)19-11(9-17)8-14(18)21/h3-6,11,13H,1-2,7-8H2,(H2,18,21)(H,19,22)/t11-,13-/m0/s1
InChIKeyAYHIDVGSVLGGDL-AAEUAGOBSA-N
MW429.30 g/mol
LogP0.49
Rot. Bonds6

About (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 127039715) has the molecular formula C15H17BrN4O4S and a molecular weight of 429.30 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID127039715
Molecular FormulaC15H17BrN4O4S
Molecular Weight429.30 g/mol
Exact Mass428.02
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O4S/c16-10-3-5-12(6-4-10)25(23,24)20-7-1-2-13(20)15(22)19-11(9-17)8-14(18)21/h3-6,11,13H,1-2,7-8H2,(H2,18,21)(H,19,22)/t11-,13-/m0/s1
InChIKeyAYHIDVGSVLGGDL-AAEUAGOBSA-N
XLogP0.49
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 44570922
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 127039395
2-[(4-bromophenyl)sulfonylamino]-N-cyclopentylacetamide
CID 1296266
3-(4-Bromobenzenesulfonamido)-N-cyclohexylpropanamide
CID 7014344
N~2~-[(4-bromophenyl)sulfonyl]-N-cyclopentyl-N~2~-ethylglycinamide
CID 1255316
4-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide
CID 57401242
Cambridge id 7034998
CID 1329651
N~2~-[(4-bromophenyl)sulfonyl]-N-cyclohexyl-N~2~-methylglycinamide
CID 1331097
2-[(4-bromophenyl)sulfonylamino]-N,N'-bis(2-methylpropyl)pentanediamide
CID 44565376
4-bromo-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 71789124
N-[(2S)-6-amino-1-[2-[[(2S)-1-amino-1-oxopropan-2-yl]-(4-bromophenyl)sulfonylamino]ethylamino]-1-oxohexan-2-yl]hexadecanamide
CID 156021058
1-((4-Bromophenyl)sulfonyl)pyrrolidine-2-carboxamide
CID 17412307

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide (CID 127039715) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is AYHIDVGSVLGGDL-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17BrN4O4S/c16-10-3-5-12(6-4-10)25(23,24)20-7-1-2-13(20)15(22)19-11(9-17)8-14(18)21/h3-6,11,13H,1-2,7-8H2,(H2,18,21)(H,19,22)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 429.30 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127039715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).