1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide

C23H28N4O4S — CID 121153895

IUPAC1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(N4CCC(C(N)=O)CC4)C3)cc2)c1
InChIInChI=1S/C23H28N4O4S/c1-16-3-2-4-21(13-16)32(30,31)25-19-7-5-18(6-8-19)23(29)27-14-20(15-27)26-11-9-17(10-12-26)22(24)28/h2-8,13,17,20,25H,9-12,14-15H2,1H3,(H2,24,28)
InChIKeyIIQIBPHNQXNWDX-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.82
Rot. Bonds6

About 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide

1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide (PubChem CID 121153895) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide
PubChem CID121153895
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(N4CCC(C(N)=O)CC4)C3)cc2)c1
InChIInChI=1S/C23H28N4O4S/c1-16-3-2-4-21(13-16)32(30,31)25-19-7-5-18(6-8-19)23(29)27-14-20(15-27)26-11-9-17(10-12-26)22(24)28/h2-8,13,17,20,25H,9-12,14-15H2,1H3,(H2,24,28)
InChIKeyIIQIBPHNQXNWDX-UHFFFAOYSA-N
XLogP1.82
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121149959
3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55956075
3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90590913
3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90615928
N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059175
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 25390858
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
3-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380154
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
3-(4-aminopiperidine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 119373314

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide (CID 121153895) is 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide is Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(N4CCC(C(N)=O)CC4)C3)cc2)c1.
What is the InChIKey of 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide?
The InChIKey is IIQIBPHNQXNWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-16-3-2-4-21(13-16)32(30,31)25-19-7-5-18(6-8-19)23(29)27-14-20(15-27)26-11-9-17(10-12-26)22(24)28/h2-8,13,17,20,25H,9-12,14-15H2,1H3,(H2,24,28).
What are the key properties of 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide?
1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]azetidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121153895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).