5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride

C31H30ClN3O2S — CID 69049725

IUPAC5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(-c2ccccc2)cc1)n1ccc2cc(N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C31H29N3O2S.ClH/c35-37(36,30-14-11-27(12-15-30)26-9-5-2-6-10-26)34-18-17-28-23-29(13-16-31(28)34)33-21-19-32(20-22-33)24-25-7-3-1-4-8-25;/h1-18,23H,19-22,24H2;1H
InChIKeyVANJKZYFQBSECJ-UHFFFAOYSA-N
MW544.12 g/mol
LogP6.29
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride

5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride (PubChem CID 69049725) has the molecular formula C31H30ClN3O2S and a molecular weight of 544.12 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
PubChem CID69049725
Molecular FormulaC31H30ClN3O2S
Molecular Weight544.12 g/mol
Exact Mass543.17
IUPAC Name5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(-c2ccccc2)cc1)n1ccc2cc(N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C31H29N3O2S.ClH/c35-37(36,30-14-11-27(12-15-30)26-9-5-2-6-10-26)34-18-17-28-23-29(13-16-31(28)34)33-21-19-32(20-22-33)24-25-7-3-1-4-8-25;/h1-18,23H,19-22,24H2;1H
InChIKeyVANJKZYFQBSECJ-UHFFFAOYSA-N
XLogP6.29
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole
CID 22015399
1-(4-phenylphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 139997494
1-(3,4-dimethoxyphenyl)sulfonyl-5-(4-propylpiperazin-1-yl)indole;hydrochloride
CID 141089039
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
CID 158353083
1-(benzenesulfonyl)-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]indole
CID 10137681
1-(3,4-dimethoxyphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 69051523
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
N-(2-aminophenyl)-1-(4-phenylphenyl)sulfonylindole-5-carboxamide
CID 126556225
[1-(benzenesulfonyl)indol-5-yl]-[1-(benzenesulfonyl)-5-morpholin-4-ylindol-2-yl]methanol
CID 121485497
1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride
CID 45111608
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
CID 45111007

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride (CID 69049725) is 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride is Cl.O=S(=O)(c1ccc(-c2ccccc2)cc1)n1ccc2cc(N3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride?
The InChIKey is VANJKZYFQBSECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S.ClH/c35-37(36,30-14-11-27(12-15-30)26-9-5-2-6-10-26)34-18-17-28-23-29(13-16-31(28)34)33-21-19-32(20-22-33)24-25-7-3-1-4-8-25;/h1-18,23H,19-22,24H2;1H.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride?
5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride has a molecular weight of 544.12 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride is sourced from PubChem (CID 69049725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).