2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C23H19ClF3N3O3S — CID 90405652

IUPAC2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CN(S(=O)(=O)c2cccnc2)C[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H19ClF3N3O3S/c24-21-17(9-4-10-19(21)23(25,26)27)22(31)29-20-14-30(13-18(20)15-6-2-1-3-7-15)34(32,33)16-8-5-11-28-12-16/h1-12,18,20H,13-14H2,(H,29,31)/t18-,20+/m0/s1
InChIKeyOPJAZXXFOGRLJB-AZUAARDMSA-N
MW509.94 g/mol
LogP4.34
Rot. Bonds5

About 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90405652) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID90405652
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CN(S(=O)(=O)c2cccnc2)C[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H19ClF3N3O3S/c24-21-17(9-4-10-19(21)23(25,26)27)22(31)29-20-14-30(13-18(20)15-6-2-1-3-7-15)34(32,33)16-8-5-11-28-12-16/h1-12,18,20H,13-14H2,(H,29,31)/t18-,20+/m0/s1
InChIKeyOPJAZXXFOGRLJB-AZUAARDMSA-N
XLogP4.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-N-pyridin-3-yl-5-(pyrrolidine-1-sulfonyl)-benzamide
CID 1316771
4-{[[(4-chlorophenyl)sulfonyl](pyridin-2-ylmethyl)amino]methyl}-N-(cyclopropylmethyl)benzamide
CID 44253168
N-(2-aminoethyl)-5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]pyridine-3-carboxamide
CID 141754957
2-Chloro-N-{4-[(pyridin-3-ylmethyl)-sulfamoyl]-phenyl}-benzamide
CID 1087765
4-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 1179285
2-chloro-5-(1-piperidinylsulfonyl)-N-(3-pyridinylmethyl)benzamide
CID 2250493
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(2-pyridin-2-ylethyl)benzamide
CID 2494801
2-chloro-N-phenyl-5-{[(4-pyridinylmethyl)amino]sulfonyl}benzamide
CID 6459113
(R)-2-chloro-3,5-difluoro-N-(1-(1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)ethyl)benzamide
CID 44564634
(S)-2-chloro-3,5-difluoro-N-(1-(1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)ethyl)benzamide
CID 44564672
2,4-dichloro-N-[[(1S,5R)-6-(cyclopropylmethyl)-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
CID 76321506
1-(3-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-3-carboxamide
CID 168298632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 90405652) is 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is O=C(N[C@@H]1CN(S(=O)(=O)c2cccnc2)C[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is OPJAZXXFOGRLJB-AZUAARDMSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c24-21-17(9-4-10-19(21)23(25,26)27)22(31)29-20-14-30(13-18(20)15-6-2-1-3-7-15)34(32,33)16-8-5-11-28-12-16/h1-12,18,20H,13-14H2,(H,29,31)/t18-,20+/m0/s1.
What are the key properties of 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 509.94 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90405652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).