N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide

C19H25ClN2O3S — CID 21174681

IUPACN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H25ClN2O3S/c20-16-7-6-15(19(23)21-17-11-13-4-5-14(17)10-13)12-18(16)26(24,25)22-8-2-1-3-9-22/h6-7,12-14,17H,1-5,8-11H2,(H,21,23)/t13-,14-,17-/m1/s1
InChIKeyYQPSGTIMIBYNDU-CKEIUWERSA-N
MW396.94 g/mol
LogP3.43
Rot. Bonds4

About N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 21174681) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID21174681
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H25ClN2O3S/c20-16-7-6-15(19(23)21-17-11-13-4-5-14(17)10-13)12-18(16)26(24,25)22-8-2-1-3-9-22/h6-7,12-14,17H,1-5,8-11H2,(H,21,23)/t13-,14-,17-/m1/s1
InChIKeyYQPSGTIMIBYNDU-CKEIUWERSA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide with MolForge

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Related Compounds

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
CID 4839302
N-(2-bicyclo[2.2.1]heptanyl)-4-chloro-3-(phenylsulfamoyl)benzamide
CID 2973945
3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide
CID 97076654
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
N-(2-bicyclo[2.2.1]heptanyl)-4-(methylamino)-3-morpholin-4-ylsulfonylbenzamide
CID 16734117
4-chloro-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 9264502
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126411292
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 6360251
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide (CID 21174681) is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide is O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is YQPSGTIMIBYNDU-CKEIUWERSA-N. The full InChI is InChI=1S/C19H25ClN2O3S/c20-16-7-6-15(19(23)21-17-11-13-4-5-14(17)10-13)12-18(16)26(24,25)22-8-2-1-3-9-22/h6-7,12-14,17H,1-5,8-11H2,(H,21,23)/t13-,14-,17-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide?
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 396.94 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 21174681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).