4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide

C33H40N4O3S — CID 83278214

IUPAC4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide
SMILESCCN1CCN(C(=O)c2cc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3n2Cc2cccc(C)c2)CC1
InChIInChI=1S/C33H40N4O3S/c1-6-35-16-18-36(19-17-35)32(38)31-22-26-21-28(12-15-30(26)37(31)23-25-9-7-8-24(2)20-25)34-41(39,40)29-13-10-27(11-14-29)33(3,4)5/h7-15,20-22,34H,6,16-19,23H2,1-5H3
InChIKeyDGJKGALZVBGROY-UHFFFAOYSA-N
MW572.78 g/mol
LogP5.87
Rot. Bonds7

About 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide

4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide (PubChem CID 83278214) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide
PubChem CID83278214
Molecular FormulaC33H40N4O3S
Molecular Weight572.78 g/mol
Exact Mass572.28
IUPAC Name4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide
SMILESCCN1CCN(C(=O)c2cc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3n2Cc2cccc(C)c2)CC1
InChIInChI=1S/C33H40N4O3S/c1-6-35-16-18-36(19-17-35)32(38)31-22-26-21-28(12-15-30(26)37(31)23-25-9-7-8-24(2)20-25)34-41(39,40)29-13-10-27(11-14-29)33(3,4)5/h7-15,20-22,34H,6,16-19,23H2,1-5H3
InChIKeyDGJKGALZVBGROY-UHFFFAOYSA-N
XLogP5.87
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
CID 42808775
N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]cyclobutanecarboxamide
CID 83287207
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]acetamide
CID 91635112
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]cyclopropanecarboxamide
CID 91635115
N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-fluorophenyl)methyl]indol-5-yl]propanamide
CID 83282151
2-chloro-N-[1-[(3-methylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 42808853
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123
5-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]indole-2-carboxamide
CID 42808901
3-(4-ethylpiperazine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 9336389
(5-amino-1-benzylindol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 42806101
5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 83282650
N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
CID 83279781

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide (CID 83278214) is 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide is CCN1CCN(C(=O)c2cc3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3n2Cc2cccc(C)c2)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide?
The InChIKey is DGJKGALZVBGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-6-35-16-18-36(19-17-35)32(38)31-22-26-21-28(12-15-30(26)37(31)23-25-9-7-8-24(2)20-25)34-41(39,40)29-13-10-27(11-14-29)33(3,4)5/h7-15,20-22,34H,6,16-19,23H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide has a molecular weight of 572.78 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 83278214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).