2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

C18H17ClF3N3O4S — CID 55712190

IUPAC2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H17ClF3N3O4S/c19-15-5-4-13(30(27,28)25-7-1-2-8-25)9-14(15)17(26)24-12-3-6-16(23-10-12)29-11-18(20,21)22/h3-6,9-10H,1-2,7-8,11H2,(H,24,26)
InChIKeyMCMKCUROUWXDBB-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.71
Rot. Bonds6

About 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (PubChem CID 55712190) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
PubChem CID55712190
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H17ClF3N3O4S/c19-15-5-4-13(30(27,28)25-7-1-2-8-25)9-14(15)17(26)24-12-3-6-16(23-10-12)29-11-18(20,21)22/h3-6,9-10H,1-2,7-8,11H2,(H,24,26)
InChIKeyMCMKCUROUWXDBB-UHFFFAOYSA-N
XLogP3.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55714162
5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 75448158
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087816
2-chloro-5-piperidin-1-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 43876591
methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 38238302
5-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55792224
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
N-(4-benzamidophenyl)-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 1240122
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (CID 55712190) is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is O=C(Nc1ccc(OCC(F)(F)F)nc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The InChIKey is MCMKCUROUWXDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c19-15-5-4-13(30(27,28)25-7-1-2-8-25)9-14(15)17(26)24-12-3-6-16(23-10-12)29-11-18(20,21)22/h3-6,9-10H,1-2,7-8,11H2,(H,24,26).
What are the key properties of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide has a molecular weight of 463.87 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 55712190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).