N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C26H33N3O4S — CID 100648831

IUPACN-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-20-10-12-22(13-11-20)34(32,33)29-18-14-21(15-19-29)25(30)27-24-9-5-4-8-23(24)26(31)28-16-6-2-3-7-17-28/h4-5,8-13,21H,2-3,6-7,14-19H2,1H3,(H,27,30)
InChIKeyYMCFERFLBCRZLZ-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.05
Rot. Bonds5

About N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 100648831) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID100648831
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-20-10-12-22(13-11-20)34(32,33)29-18-14-21(15-19-29)25(30)27-24-9-5-4-8-23(24)26(31)28-16-6-2-3-7-17-28/h4-5,8-13,21H,2-3,6-7,14-19H2,1H3,(H,27,30)
InChIKeyYMCFERFLBCRZLZ-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 26905327
1-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43040978
1-(4-methylphenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 100648054
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 55437029
N-[2-(azepane-1-carbonyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 99970642
1-methyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 99817673
(3R)-1-(4-chlorophenyl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 100674955
N-(2-cyclopentylsulfanylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 32559118
(3S)-1-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 33170416
N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077678
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 100648831) is N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is YMCFERFLBCRZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-20-10-12-22(13-11-20)34(32,33)29-18-14-21(15-19-29)25(30)27-24-9-5-4-8-23(24)26(31)28-16-6-2-3-7-17-28/h4-5,8-13,21H,2-3,6-7,14-19H2,1H3,(H,27,30).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 100648831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).