(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide

C24H29ClN2O5S — CID 100676288

IUPAC(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2
InChIInChI=1S/C24H29ClN2O5S/c1-24(2)14-21(20-13-18(31-3)8-11-22(20)32-24)26-23(28)16-5-4-12-27(15-16)33(29,30)19-9-6-17(25)7-10-19/h6-11,13,16,21H,4-5,12,14-15H2,1-3H3,(H,26,28)/t16-,21+/m1/s1
InChIKeyJMZQAHWRLFVQNG-IERDGZPVSA-N
MW493.03 g/mol
LogP4.17
Rot. Bonds5

About (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide

(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide (PubChem CID 100676288) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
PubChem CID100676288
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2
InChIInChI=1S/C24H29ClN2O5S/c1-24(2)14-21(20-13-18(31-3)8-11-22(20)32-24)26-23(28)16-5-4-12-27(15-16)33(29,30)19-9-6-17(25)7-10-19/h6-11,13,16,21H,4-5,12,14-15H2,1-3H3,(H,26,28)/t16-,21+/m1/s1
InChIKeyJMZQAHWRLFVQNG-IERDGZPVSA-N
XLogP4.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125074618
1-(4-chlorophenyl)sulfonyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)piperidine-3-carboxamide
CID 133189556
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100676260
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100671166
1-(4-methoxyphenyl)sulfonyl-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100656849
1-(4-methoxyphenyl)sulfonyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133167702
1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 133189561
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656440
1-(benzenesulfonyl)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100646285
(3S)-1-(dimethylsulfamoyl)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95196409
1-(4-methoxyphenyl)sulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100656880
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133228268

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide (CID 100676288) is (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide is COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2.
What is the InChIKey of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
The InChIKey is JMZQAHWRLFVQNG-IERDGZPVSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-24(2)14-21(20-13-18(31-3)8-11-22(20)32-24)26-23(28)16-5-4-12-27(15-16)33(29,30)19-9-6-17(25)7-10-19/h6-11,13,16,21H,4-5,12,14-15H2,1-3H3,(H,26,28)/t16-,21+/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide?
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide has a molecular weight of 493.03 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 100676288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).