1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide

C22H21ClFN3O3S — CID 177378682

IUPAC1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide
SMILESO=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIInChI=1S/C22H21ClFN3O3S/c23-16-4-2-6-19(14-16)31(29,30)27-12-9-20(21(27)15-3-1-5-17(24)13-15)22(28)26-18-7-10-25-11-8-18/h1-6,9,12-14,18,25H,7-8,10-11H2,(H,26,28)
InChIKeyKEDXCWCMWDUDDF-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.67
Rot. Bonds5

About 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide

1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide (PubChem CID 177378682) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide
PubChem CID177378682
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide
SMILESO=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIInChI=1S/C22H21ClFN3O3S/c23-16-4-2-6-19(14-16)31(29,30)27-12-9-20(21(27)15-3-1-5-17(24)13-15)22(28)26-18-7-10-25-11-8-18/h1-6,9,12-14,18,25H,7-8,10-11H2,(H,26,28)
InChIKeyKEDXCWCMWDUDDF-UHFFFAOYSA-N
XLogP3.67
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 162665982
6-chloro-N-(4-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 2121872
4-{[(4-Chloro-benzenesulfonyl)-pyridin-2-ylmethyl-amino]-methyl}-N-(1-phenyl-cyclopropyl)-benzamide
CID 44237762
4-{[[(4-chlorophenyl)sulfonyl](pyridin-2-ylmethyl)amino]methyl}-N-(cyclopropylmethyl)benzamide
CID 44253168
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-sulfamoylbenzamide
CID 52948348
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 59053520
4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 59673363
4-fluoro-3-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139369409
3-fluoro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139369549
4-chloro-3-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390897
3-chloro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390901
3-[(4-chlorophenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390941

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide (CID 177378682) is 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide is O=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide?
The InChIKey is KEDXCWCMWDUDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c23-16-4-2-6-19(14-16)31(29,30)27-12-9-20(21(27)15-3-1-5-17(24)13-15)22(28)26-18-7-10-25-11-8-18/h1-6,9,12-14,18,25H,7-8,10-11H2,(H,26,28).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide?
1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-N-piperidin-4-ylpyrrole-3-carboxamide is sourced from PubChem (CID 177378682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).