2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide

C23H22ClN3O3S — CID 144836008

IUPAC2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-27(19-14-12-18(24)13-15-19)22(28)21(16-17-8-4-2-5-9-17)25-23(29)26-31(30)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H2,25,26,29)
InChIKeyCJQQPVHIYXRGMX-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.94
Rot. Bonds7

About 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide

2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide (PubChem CID 144836008) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide
PubChem CID144836008
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-27(19-14-12-18(24)13-15-19)22(28)21(16-17-8-4-2-5-9-17)25-23(29)26-31(30)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H2,25,26,29)
InChIKeyCJQQPVHIYXRGMX-UHFFFAOYSA-N
XLogP3.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide (CID 144836008) is 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide is CN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is CJQQPVHIYXRGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-27(19-14-12-18(24)13-15-19)22(28)21(16-17-8-4-2-5-9-17)25-23(29)26-31(30)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H2,25,26,29).
What are the key properties of 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide?
2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 455.97 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 144836008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).