N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

C23H35N3O4S — CID 17224456

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C23H35N3O4S/c1-23(2,3)22(28)25-16-12-18(13-17-25)21(27)24-19-8-10-20(11-9-19)31(29,30)26-14-6-4-5-7-15-26/h8-11,18H,4-7,12-17H2,1-3H3,(H,24,27)
InChIKeyKHALPFHCJHEQSR-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.47
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide (PubChem CID 17224456) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
PubChem CID17224456
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C23H35N3O4S/c1-23(2,3)22(28)25-16-12-18(13-17-25)21(27)24-19-8-10-20(11-9-19)31(29,30)26-14-6-4-5-7-15-26/h8-11,18H,4-7,12-17H2,1-3H3,(H,24,27)
InChIKeyKHALPFHCJHEQSR-UHFFFAOYSA-N
XLogP3.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-(tert-butylsulfamoyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224431
N-(4-tert-butylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 27258911
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223995
N-[4-(dimethylamino)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 113008056
methyl 4-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26583106
N-(4-piperidin-1-ylsulfonylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 55811063
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
1-(4,6-dimethylpyrimidin-2-yl)-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108805765
1-(2,2-dimethylpropanoyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 17224394
N-(4-piperidin-1-ylsulfonylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603379

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide (CID 17224456) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide is CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
The InChIKey is KHALPFHCJHEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-23(2,3)22(28)25-16-12-18(13-17-25)21(27)24-19-8-10-20(11-9-19)31(29,30)26-14-6-4-5-7-15-26/h8-11,18H,4-7,12-17H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 17224456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).