N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide

C27H30N2O3S — CID 53102597

IUPACN-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1cccc(C(=O)N2CCc3ccc(CNS(=O)(=O)c4ccc(CC(C)C)cc4)cc32)c1
InChIInChI=1S/C27H30N2O3S/c1-19(2)15-21-8-11-25(12-9-21)33(31,32)28-18-22-7-10-23-13-14-29(26(23)17-22)27(30)24-6-4-5-20(3)16-24/h4-12,16-17,19,28H,13-15,18H2,1-3H3
InChIKeyKPSRGHCRCWVLKR-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.87
Rot. Bonds7

About N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide

N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 53102597) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID53102597
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1cccc(C(=O)N2CCc3ccc(CNS(=O)(=O)c4ccc(CC(C)C)cc4)cc32)c1
InChIInChI=1S/C27H30N2O3S/c1-19(2)15-21-8-11-25(12-9-21)33(31,32)28-18-22-7-10-23-13-14-29(26(23)17-22)27(30)24-6-4-5-20(3)16-24/h4-12,16-17,19,28H,13-15,18H2,1-3H3
InChIKeyKPSRGHCRCWVLKR-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 53102636
4-fluoro-N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102572
N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]methanesulfonamide
CID 53102574
N-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 53102668
N-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3-fluorobenzenesulfonamide
CID 53102675
5-bromo-N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]furan-2-carboxamide
CID 53099329
2,4-dimethyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102632
1-(2-ethylphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099740
ethyl 2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]acetate
CID 53099745
1-(4-chlorophenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099712
1-(4-methoxyphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099728
5-fluoro-2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102645

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide (CID 53102597) is N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide is Cc1cccc(C(=O)N2CCc3ccc(CNS(=O)(=O)c4ccc(CC(C)C)cc4)cc32)c1.
What is the InChIKey of N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is KPSRGHCRCWVLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19(2)15-21-8-11-25(12-9-21)33(31,32)28-18-22-7-10-23-13-14-29(26(23)17-22)27(30)24-6-4-5-20(3)16-24/h4-12,16-17,19,28H,13-15,18H2,1-3H3.
What are the key properties of N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 53102597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).