N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

C25H29Cl2N3O4S — CID 51071677

IUPACN-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C25H29Cl2N3O4S/c26-19-10-11-20(27)23(16-19)35(33,34)30-14-12-18(13-15-30)25(32)29-22-9-5-4-8-21(22)28-24(31)17-6-2-1-3-7-17/h1-3,6-7,10-11,16,18,21-22H,4-5,8-9,12-15H2,(H,28,31)(H,29,32)/t21-,22-/m1/s1
InChIKeyVKCZVHKSIFVTFA-FGZHOGPDSA-N
MW538.50 g/mol
LogP4.25
Rot. Bonds6

About N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 51071677) has the molecular formula C25H29Cl2N3O4S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID51071677
Molecular FormulaC25H29Cl2N3O4S
Molecular Weight538.50 g/mol
Exact Mass537.13
IUPAC NameN-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C25H29Cl2N3O4S/c26-19-10-11-20(27)23(16-19)35(33,34)30-14-12-18(13-15-30)25(32)29-22-9-5-4-8-21(22)28-24(31)17-6-2-1-3-7-17/h1-3,6-7,10-11,16,18,21-22H,4-5,8-9,12-15H2,(H,28,31)(H,29,32)/t21-,22-/m1/s1
InChIKeyVKCZVHKSIFVTFA-FGZHOGPDSA-N
XLogP4.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-2-benzamidocyclohexyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 51071212
N-[(1R,2R)-2-benzamidocyclohexyl]-1-naphthalen-1-ylsulfonylpiperidine-4-carboxamide
CID 51071217
N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 51071678
1-(2,5-dichlorophenyl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 28551085
1-(2,5-dichlorophenyl)sulfonyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 26903277
N-(5-chloro-2-pyridinyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 39753818
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
N-(3-acetamidophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26114411
N'-benzoyl-1-(4-chlorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 1472653
1-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 3157088
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (CID 51071677) is N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is VKCZVHKSIFVTFA-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4S/c26-19-10-11-20(27)23(16-19)35(33,34)30-14-12-18(13-15-30)25(32)29-22-9-5-4-8-21(22)28-24(31)17-6-2-1-3-7-17/h1-3,6-7,10-11,16,18,21-22H,4-5,8-9,12-15H2,(H,28,31)(H,29,32)/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 51071677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).