4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide

C18H18N4O4S — CID 96542965

IUPAC4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
SMILESC[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C18H18N4O4S/c1-12(18(24)21-11-14-4-2-3-13(9-14)10-19)22-27(25,26)16-7-5-15(6-8-16)17(20)23/h2-9,12,22H,11H2,1H3,(H2,20,23)(H,21,24)/t12-/m0/s1
InChIKeyHRSVGNGGRUFSRR-LBPRGKRZSA-N
MW386.43 g/mol
LogP0.64
Rot. Bonds7

About 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide

4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide (PubChem CID 96542965) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide.

Molecular Properties

Compound Name4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
PubChem CID96542965
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
SMILESC[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C18H18N4O4S/c1-12(18(24)21-11-14-4-2-3-13(9-14)10-19)22-27(25,26)16-7-5-15(6-8-16)17(20)23/h2-9,12,22H,11H2,1H3,(H2,20,23)(H,21,24)/t12-/m0/s1
InChIKeyHRSVGNGGRUFSRR-LBPRGKRZSA-N
XLogP0.64
TPSA142.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyanophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 94044019
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
4-[[(2R)-1-[[(1S)-1-cyano-2-methylpropyl]amino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 96542975
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 55938698
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
(2S)-2-(benzenesulfonamido)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 60608615
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
4-[[1-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 166320634
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide?
The IUPAC name of 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide (CID 96542965) is 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide.
What is the SMILES notation for 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide?
The canonical SMILES for 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide is C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide?
The InChIKey is HRSVGNGGRUFSRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12(18(24)21-11-14-4-2-3-13(9-14)10-19)22-27(25,26)16-7-5-15(6-8-16)17(20)23/h2-9,12,22H,11H2,1H3,(H2,20,23)(H,21,24)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide?
4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide has a molecular weight of 386.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide is sourced from PubChem (CID 96542965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).