1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea

C22H20ClN3O3S — CID 46389785

IUPAC1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20ClN3O3S/c1-15-19(23)8-5-9-20(15)25-22(27)24-17-10-11-21-16(14-17)12-13-26(21)30(28,29)18-6-3-2-4-7-18/h2-11,14H,12-13H2,1H3,(H2,24,25,27)
InChIKeyUQBBDQKXJUGBNU-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.04
Rot. Bonds4

About 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea

1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea (PubChem CID 46389785) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea
PubChem CID46389785
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20ClN3O3S/c1-15-19(23)8-5-9-20(15)25-22(27)24-17-10-11-21-16(14-17)12-13-26(21)30(28,29)18-6-3-2-4-7-18/h2-11,14H,12-13H2,1H3,(H2,24,25,27)
InChIKeyUQBBDQKXJUGBNU-UHFFFAOYSA-N
XLogP5.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]carbamoylamino]benzoate
CID 46389774
1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3,4-dimethoxyphenyl)urea
CID 46389771
1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-cyclopentylurea
CID 20974765
1-(2,5-dimethylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]urea
CID 46389735
N-(3-chloro-2-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085733
1-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]urea
CID 30374549
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chloro-2,2-dimethylpropanamide
CID 7657700
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-benzylurea
CID 30374124
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
2-chloro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506182
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea (CID 46389785) is 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea is Cc1c(Cl)cccc1NC(=O)Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is UQBBDQKXJUGBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-15-19(23)8-5-9-20(15)25-22(27)24-17-10-11-21-16(14-17)12-13-26(21)30(28,29)18-6-3-2-4-7-18/h2-11,14H,12-13H2,1H3,(H2,24,25,27).
What are the key properties of 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea?
1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 441.94 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-3-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 46389785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).