1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide

C25H30N4O3S — CID 25367078

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)cc1C
InChIInChI=1S/C25H30N4O3S/c1-18-9-10-22(17-19(18)2)33(31,32)29-14-11-21(12-15-29)25(30)27-23(20-7-5-4-6-8-20)24-26-13-16-28(24)3/h4-10,13,16-17,21,23H,11-12,14-15H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeyWPPYXVWIZSXOCM-QHCPKHFHSA-N
MW466.61 g/mol
LogP3.34
Rot. Bonds6

About 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide (PubChem CID 25367078) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
PubChem CID25367078
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)cc1C
InChIInChI=1S/C25H30N4O3S/c1-18-9-10-22(17-19(18)2)33(31,32)29-14-11-21(12-15-29)25(30)27-23(20-7-5-4-6-8-20)24-26-13-16-28(24)3/h4-10,13,16-17,21,23H,11-12,14-15H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeyWPPYXVWIZSXOCM-QHCPKHFHSA-N
XLogP3.34
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylimidazol-2-yl)-phenylmethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 46513298
1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 25388747
1-(4-chlorophenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25366246
2-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 25468462
1-(4-fluorophenyl)sulfonyl-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 25358350
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohexanecarboxamide
CID 25341826
3,4-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 17397983
1-N,1-N-diethyl-4-N-[(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1,4-dicarboxamide
CID 55718362
1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 17496386
(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide
CID 25341556
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 25350423

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide (CID 25367078) is 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide?
The InChIKey is WPPYXVWIZSXOCM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-18-9-10-22(17-19(18)2)33(31,32)29-14-11-21(12-15-29)25(30)27-23(20-7-5-4-6-8-20)24-26-13-16-28(24)3/h4-10,13,16-17,21,23H,11-12,14-15H2,1-3H3,(H,27,30)/t23-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide is sourced from PubChem (CID 25367078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).