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

C26H32N4O4S — CID 25388747

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1nccn1C
InChIInChI=1S/C26H32N4O4S/c1-18-9-10-21(17-19(18)2)35(32,33)30-14-11-20(12-15-30)26(31)28-24(25-27-13-16-29(25)3)22-7-5-6-8-23(22)34-4/h5-10,13,16-17,20,24H,11-12,14-15H2,1-4H3,(H,28,31)/t24-/m0/s1
InChIKeyBJSRNYDUTONRAK-DEOSSOPVSA-N
MW496.63 g/mol
LogP3.35
Rot. Bonds7

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

1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 25388747) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
PubChem CID25388747
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1nccn1C
InChIInChI=1S/C26H32N4O4S/c1-18-9-10-21(17-19(18)2)35(32,33)30-14-11-20(12-15-30)26(31)28-24(25-27-13-16-29(25)3)22-7-5-6-8-23(22)34-4/h5-10,13,16-17,20,24H,11-12,14-15H2,1-4H3,(H,28,31)/t24-/m0/s1
InChIKeyBJSRNYDUTONRAK-DEOSSOPVSA-N
XLogP3.35
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25367078
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556505
N-[(1-methylimidazol-2-yl)-phenylmethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 46513298
1-(4-fluorophenyl)sulfonyl-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 25358350
1-(4-chlorophenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25366246
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 42923292
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
3-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzamide
CID 51269549
1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 17496386
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonylbenzamide
CID 51269492
1-cyclooctyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597981
2-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 25468462

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (CID 25388747) is 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1nccn1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is BJSRNYDUTONRAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-18-9-10-21(17-19(18)2)35(32,33)30-14-11-20(12-15-30)26(31)28-24(25-27-13-16-29(25)3)22-7-5-6-8-23(22)34-4/h5-10,13,16-17,20,24H,11-12,14-15H2,1-4H3,(H,28,31)/t24-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 25388747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).