2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C18H20ClN3O3S — CID 9362538

IUPAC2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccn1
InChIInChI=1S/C18H20ClN3O3S/c1-13(17-6-2-3-9-20-17)21-18(23)15-12-14(7-8-16(15)19)26(24,25)22-10-4-5-11-22/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyQOTHFTAVTTWTPL-CYBMUJFWSA-N
MW393.90 g/mol
LogP3.01
Rot. Bonds5

About 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9362538) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9362538
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccn1
InChIInChI=1S/C18H20ClN3O3S/c1-13(17-6-2-3-9-20-17)21-18(23)15-12-14(7-8-16(15)19)26(24,25)22-10-4-5-11-22/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyQOTHFTAVTTWTPL-CYBMUJFWSA-N
XLogP3.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-chloro-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 36804802
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 60620375
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
2-chloro-5-(2-phenoxyethylsulfamoyl)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 41144884
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 9362538) is 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccn1.
What is the InChIKey of 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QOTHFTAVTTWTPL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-13(17-6-2-3-9-20-17)21-18(23)15-12-14(7-8-16(15)19)26(24,25)22-10-4-5-11-22/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 393.90 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9362538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).