N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide

C24H31N3O4S — CID 55798245

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H31N3O4S/c1-3-18(2)26-23(28)20-11-9-10-19(16-20)17-25-24(29)21-12-5-6-13-22(21)32(30,31)27-14-7-4-8-15-27/h5-6,9-13,16,18H,3-4,7-8,14-15,17H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyZQPWFOZAUFPHHB-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.32
Rot. Bonds8

About N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide (PubChem CID 55798245) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide
PubChem CID55798245
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H31N3O4S/c1-3-18(2)26-23(28)20-11-9-10-19(16-20)17-25-24(29)21-12-5-6-13-22(21)32(30,31)27-14-7-4-8-15-27/h5-6,9-13,16,18H,3-4,7-8,14-15,17H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyZQPWFOZAUFPHHB-UHFFFAOYSA-N
XLogP3.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[(4-methylphenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26119072
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26880642
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
CID 55749335
2-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 37172492
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 55749266
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
4-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-chlorobenzamide
CID 55868767
2-[(2-piperidin-1-ylsulfonylbenzoyl)amino]butanoic acid
CID 119223642
3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide
CID 41032131
(3S)-N-[[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94201321
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide (CID 55798245) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide?
The InChIKey is ZQPWFOZAUFPHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-3-18(2)26-23(28)20-11-9-10-19(16-20)17-25-24(29)21-12-5-6-13-22(21)32(30,31)27-14-7-4-8-15-27/h5-6,9-13,16,18H,3-4,7-8,14-15,17H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide has a molecular weight of 457.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55798245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).