1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine

C33H35N3O2S — CID 71483268

IUPAC1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine
SMILESCCCCc1cc2c(Nc3ccccc3NCc3ccccc3)c(C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35N3O2S/c1-4-5-13-27-22-29-32(36(27)39(37,38)28-19-16-24(2)17-20-28)21-18-25(3)33(29)35-31-15-10-9-14-30(31)34-23-26-11-7-6-8-12-26/h6-12,14-22,34-35H,4-5,13,23H2,1-3H3
InChIKeySBVOCOKKFIFCHI-UHFFFAOYSA-N
MW537.73 g/mol
LogP8.19
Rot. Bonds10

About 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine

1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine (PubChem CID 71483268) has the molecular formula C33H35N3O2S and a molecular weight of 537.73 g/mol. Its IUPAC name is 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine
PubChem CID71483268
Molecular FormulaC33H35N3O2S
Molecular Weight537.73 g/mol
Exact Mass537.24
IUPAC Name1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine
SMILESCCCCc1cc2c(Nc3ccccc3NCc3ccccc3)c(C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35N3O2S/c1-4-5-13-27-22-29-32(36(27)39(37,38)28-19-16-24(2)17-20-28)21-18-25(3)33(29)35-31-15-10-9-14-30(31)34-23-26-11-7-6-8-12-26/h6-12,14-22,34-35H,4-5,13,23H2,1-3H3
InChIKeySBVOCOKKFIFCHI-UHFFFAOYSA-N
XLogP8.19
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine (CID 71483268) is 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine is CCCCc1cc2c(Nc3ccccc3NCc3ccccc3)c(C)ccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine?
The InChIKey is SBVOCOKKFIFCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2S/c1-4-5-13-27-22-29-32(36(27)39(37,38)28-19-16-24(2)17-20-28)21-18-25(3)33(29)35-31-15-10-9-14-30(31)34-23-26-11-7-6-8-12-26/h6-12,14-22,34-35H,4-5,13,23H2,1-3H3.
What are the key properties of 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine?
1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine has a molecular weight of 537.73 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 71483268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).