N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide

C22H30N2O2S — CID 70939871

IUPACN-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2C
InChIInChI=1S/C22H30N2O2S/c1-15-6-11-20-16(2)21(13-12-19(15)20)23-14-17-7-9-18(10-8-17)24-27(25,26)22(3,4)5/h7-10,12-13,15,23-24H,6,11,14H2,1-5H3
InChIKeyJXMUUYRZVZECST-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.20
Rot. Bonds5

About N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939871) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID70939871
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2C
InChIInChI=1S/C22H30N2O2S/c1-15-6-11-20-16(2)21(13-12-19(15)20)23-14-17-7-9-18(10-8-17)24-27(25,26)22(3,4)5/h7-10,12-13,15,23-24H,6,11,14H2,1-5H3
InChIKeyJXMUUYRZVZECST-UHFFFAOYSA-N
XLogP5.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 70939871) is N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide is Cc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2C.
What is the InChIKey of N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is JXMUUYRZVZECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-15-6-11-20-16(2)21(13-12-19(15)20)23-14-17-7-9-18(10-8-17)24-27(25,26)22(3,4)5/h7-10,12-13,15,23-24H,6,11,14H2,1-5H3.
What are the key properties of N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 386.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).