1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea

C23H22ClN3O3S — CID 46386031

IUPAC1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc32)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-15-3-9-20(10-4-15)31(29,30)27-12-11-17-6-8-19(14-22(17)27)26-23(28)25-18-7-5-16(2)21(24)13-18/h3-10,13-14H,11-12H2,1-2H3,(H2,25,26,28)
InChIKeyQVXRKYCOLGEYMN-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.35
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea

1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea (PubChem CID 46386031) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea
PubChem CID46386031
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc32)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-15-3-9-20(10-4-15)31(29,30)27-12-11-17-6-8-19(14-22(17)27)26-23(28)25-18-7-5-16(2)21(24)13-18/h3-10,13-14H,11-12H2,1-2H3,(H2,25,26,28)
InChIKeyQVXRKYCOLGEYMN-UHFFFAOYSA-N
XLogP5.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]urea
CID 46389735
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790258
N'-(3-fluoro-4-methylphenyl)-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 18578114
N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]propanamide
CID 7586748
N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 18578116
3-chloro-2,2-dimethyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]propanamide
CID 7517776
N'-(2,6-dimethylphenyl)-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 43990420
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 100799321
1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
1-(2-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386198

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea (CID 46386031) is 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea is Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc32)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea?
The InChIKey is QVXRKYCOLGEYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-15-3-9-20(10-4-15)31(29,30)27-12-11-17-6-8-19(14-22(17)27)26-23(28)25-18-7-5-16(2)21(24)13-18/h3-10,13-14H,11-12H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea has a molecular weight of 455.97 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-6-yl]urea is sourced from PubChem (CID 46386031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).