(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H23ClN2O3S — CID 98391439

IUPAC(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H23ClN2O3S/c20-17-7-6-15(21-19(23)16-11-13-4-5-14(16)10-13)12-18(17)26(24,25)22-8-2-1-3-9-22/h4-7,12-14,16H,1-3,8-11H2,(H,21,23)/t13-,14-,16+/m0/s1
InChIKeyNMPGHAWOJXYKKX-OFQRWUPVSA-N
MW394.92 g/mol
LogP3.67
Rot. Bonds4

About (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98391439) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98391439
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H23ClN2O3S/c20-17-7-6-15(21-19(23)16-11-13-4-5-14(16)10-13)12-18(17)26(24,25)22-8-2-1-3-9-22/h4-7,12-14,16H,1-3,8-11H2,(H,21,23)/t13-,14-,16+/m0/s1
InChIKeyNMPGHAWOJXYKKX-OFQRWUPVSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974405
(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51537533
2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 78769070
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8623314
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 16564174
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopent-2-en-1-ylacetamide
CID 17491419
2-[bis(prop-2-enyl)amino]-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 78822124
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46517438
(2S)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 55942636
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-1-methylpyrrole-2-carboxamide
CID 9103361
N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanylbenzamide
CID 112789663

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98391439) is (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NMPGHAWOJXYKKX-OFQRWUPVSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c20-17-7-6-15(21-19(23)16-11-13-4-5-14(16)10-13)12-18(17)26(24,25)22-8-2-1-3-9-22/h4-7,12-14,16H,1-3,8-11H2,(H,21,23)/t13-,14-,16+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 394.92 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98391439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).