(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C25H32N2O5S — CID 125074618

IUPAC(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H32N2O5S/c1-17-7-10-20(11-8-17)33(29,30)27-13-5-6-18(16-27)24(28)26-22-15-25(2,3)32-23-14-19(31-4)9-12-21(22)23/h7-12,14,18,22H,5-6,13,15-16H2,1-4H3,(H,26,28)/t18-,22-/m0/s1
InChIKeyNFGLQKKKWVWPMQ-AVRDEDQJSA-N
MW472.61 g/mol
LogP3.82
Rot. Bonds5

About (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125074618) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125074618
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H32N2O5S/c1-17-7-10-20(11-8-17)33(29,30)27-13-5-6-18(16-27)24(28)26-22-15-25(2,3)32-23-14-19(31-4)9-12-21(22)23/h7-12,14,18,22H,5-6,13,15-16H2,1-4H3,(H,26,28)/t18-,22-/m0/s1
InChIKeyNFGLQKKKWVWPMQ-AVRDEDQJSA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-chlorophenyl)sulfonyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100676288
1-(4-methoxyphenyl)sulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100656880
1-(benzenesulfonyl)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100646285
(3R)-1-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95118604
1-(4-methylphenyl)sulfonyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133167095
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100671166
(3R)-1-(dimethylsulfamoyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95877743
1-(4-methoxyphenyl)sulfonyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133167702
1-(4-methoxyphenyl)sulfonyl-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100656849
1-ethylsulfonyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 132663641

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125074618) is (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NFGLQKKKWVWPMQ-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-17-7-10-20(11-8-17)33(29,30)27-13-5-6-18(16-27)24(28)26-22-15-25(2,3)32-23-14-19(31-4)9-12-21(22)23/h7-12,14,18,22H,5-6,13,15-16H2,1-4H3,(H,26,28)/t18-,22-/m0/s1.
What are the key properties of (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125074618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).