N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C22H26N2O3S2 — CID 40987349

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccccc43)CC2)cc1
InChIInChI=1S/C22H26N2O3S2/c1-16-6-8-18(9-7-16)29(26,27)24-13-10-17(11-14-24)22(25)23-20-12-15-28-21-5-3-2-4-19(20)21/h2-9,17,20H,10-15H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyUTQYKCPCNXAOEE-FQEVSTJZSA-N
MW430.60 g/mol
LogP3.75
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 40987349) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID40987349
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccccc43)CC2)cc1
InChIInChI=1S/C22H26N2O3S2/c1-16-6-8-18(9-7-16)29(26,27)24-13-10-17(11-14-24)22(25)23-20-12-15-28-21-5-3-2-4-19(20)21/h2-9,17,20H,10-15H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyUTQYKCPCNXAOEE-FQEVSTJZSA-N
XLogP3.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 24603586
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649231
1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 55447683
1-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 3761947
1-(4-methylsulfanylphenyl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 99131679
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
N-[(1R,2R)-2-methylcyclohexyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40563886
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 129420688
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41170038
1-(4-methylphenyl)sulfonyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133167095

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 40987349) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccccc43)CC2)cc1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is UTQYKCPCNXAOEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-16-6-8-18(9-7-16)29(26,27)24-13-10-17(11-14-24)22(25)23-20-12-15-28-21-5-3-2-4-19(20)21/h2-9,17,20H,10-15H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 430.60 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 40987349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).