[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate

C24H25N3O7S2 — CID 2813116

IUPAC[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)NCC(OC(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O7S2/c1-17-8-12-20(13-9-17)35(30,31)26-23(28)25-16-22(19-6-4-3-5-7-19)34-24(29)27-36(32,33)21-14-10-18(2)11-15-21/h3-15,22H,16H2,1-2H3,(H,27,29)(H2,25,26,28)
InChIKeyKFMIKONJZNWMLY-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.15
Rot. Bonds8

About [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate

[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 2813116) has the molecular formula C24H25N3O7S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID2813116
Molecular FormulaC24H25N3O7S2
Molecular Weight531.61 g/mol
Exact Mass531.11
IUPAC Name[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)NCC(OC(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O7S2/c1-17-8-12-20(13-9-17)35(30,31)26-23(28)25-16-22(19-6-4-3-5-7-19)34-24(29)27-36(32,33)21-14-10-18(2)11-15-21/h3-15,22H,16H2,1-2H3,(H,27,29)(H2,25,26,28)
InChIKeyKFMIKONJZNWMLY-UHFFFAOYSA-N
XLogP3.15
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 112503252
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-(4-methylphenyl)sulfonyl-3-(4-phenylpent-4-enyl)urea
CID 59052048
1-[2-(2-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110754998
5-phenylpent-1-en-3-yl N-(4-methylphenyl)sulfonylcarbamate
CID 102001467
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate (CID 2813116) is [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)NCC(OC(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is KFMIKONJZNWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S2/c1-17-8-12-20(13-9-17)35(30,31)26-23(28)25-16-22(19-6-4-3-5-7-19)34-24(29)27-36(32,33)21-14-10-18(2)11-15-21/h3-15,22H,16H2,1-2H3,(H,27,29)(H2,25,26,28).
What are the key properties of [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate?
[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 531.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 2813116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).