3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide

C24H21ClN2O2S — CID 170106617

IUPAC3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C2(C(=O)NSc3ccccc3)CCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN2O2S/c25-19-7-4-6-17(16-19)22(28)26-20-12-10-18(11-13-20)24(14-5-15-24)23(29)27-30-21-8-2-1-3-9-21/h1-4,6-13,16H,5,14-15H2,(H,26,28)(H,27,29)
InChIKeyVVFIJICPLTZPOM-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.84
Rot. Bonds6

About 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide

3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide (PubChem CID 170106617) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide
PubChem CID170106617
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C2(C(=O)NSc3ccccc3)CCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN2O2S/c25-19-7-4-6-17(16-19)22(28)26-20-12-10-18(11-13-20)24(14-5-15-24)23(29)27-30-21-8-2-1-3-9-21/h1-4,6-13,16H,5,14-15H2,(H,26,28)(H,27,29)
InChIKeyVVFIJICPLTZPOM-UHFFFAOYSA-N
XLogP5.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-[1-(ethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821535
3-chloro-N-[4-[1-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamoyl]cyclobutyl]phenyl]benzamide
CID 155074435
3-chloro-N-[4-[1-(oxan-3-ylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 138543840
3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide
CID 138543845
N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]-3,4-difluorobenzamide
CID 138543815
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide
CID 138554359
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
CID 138554710
1-(4-chlorophenyl)-N-phenylcyclopentane-1-carboxamide
CID 22236982
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
N-[4-[1-(3-methylbutylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 46384098
3-chloro-N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]pyridine-2-carboxamide
CID 138543813

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide (CID 170106617) is 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide is O=C(Nc1ccc(C2(C(=O)NSc3ccccc3)CCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide?
The InChIKey is VVFIJICPLTZPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c25-19-7-4-6-17(16-19)22(28)26-20-12-10-18(11-13-20)24(14-5-15-24)23(29)27-30-21-8-2-1-3-9-21/h1-4,6-13,16H,5,14-15H2,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide?
3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide has a molecular weight of 436.96 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide is sourced from PubChem (CID 170106617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).