(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide

C27H34N2O4S — CID 125077453

IUPAC(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)C2)cc1
InChIInChI=1S/C27H34N2O4S/c1-20-11-13-22(14-12-20)34(31,32)29-17-7-8-21(19-29)26(30)28-24-18-27(15-5-2-6-16-27)33-25-10-4-3-9-23(24)25/h3-4,9-14,21,24H,2,5-8,15-19H2,1H3,(H,28,30)/t21-,24+/m0/s1
InChIKeyYXMVMKNIYHHHKQ-XUZZJYLKSA-N
MW482.65 g/mol
LogP4.74
Rot. Bonds4

About (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide

(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide (PubChem CID 125077453) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
PubChem CID125077453
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)C2)cc1
InChIInChI=1S/C27H34N2O4S/c1-20-11-13-22(14-12-20)34(31,32)29-17-7-8-21(19-29)26(30)28-24-18-27(15-5-2-6-16-27)33-25-10-4-3-9-23(24)25/h3-4,9-14,21,24H,2,5-8,15-19H2,1H3,(H,28,30)/t21-,24+/m0/s1
InChIKeyYXMVMKNIYHHHKQ-XUZZJYLKSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-methylphenyl)sulfonyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077452
1-(4-methylphenyl)sulfonyl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167945
1-(benzenesulfonyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167722
(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668303
(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649231
(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-fluorophenyl)sulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100671166
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 100676260
(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042763
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5092136

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide (CID 125077453) is (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)C2)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide?
The InChIKey is YXMVMKNIYHHHKQ-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-20-11-13-22(14-12-20)34(31,32)29-17-7-8-21(19-29)26(30)28-24-18-27(15-5-2-6-16-27)33-25-10-4-3-9-23(24)25/h3-4,9-14,21,24H,2,5-8,15-19H2,1H3,(H,28,30)/t21-,24+/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide?
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 125077453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).