1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride

C18H19ClN4O4S — CID 10137084

IUPAC1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1
InChIInChI=1S/C18H18N4O4S.ClH/c23-22(24)14-4-6-15(7-5-14)27(25,26)21-11-8-16-17(2-1-3-18(16)21)20-12-9-19-10-13-20;/h1-8,11,19H,9-10,12-13H2;1H
InChIKeyLLCWZXWYBZEIAD-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride

1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride (PubChem CID 10137084) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride
PubChem CID10137084
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1
InChIInChI=1S/C18H18N4O4S.ClH/c23-22(24)14-4-6-15(7-5-14)27(25,26)21-11-8-16-17(2-1-3-18(16)21)20-12-9-19-10-13-20;/h1-8,11,19H,9-10,12-13H2;1H
InChIKeyLLCWZXWYBZEIAD-UHFFFAOYSA-N
XLogP2.62
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole;dihydrochloride
CID 10183265
1-(3-chloro-4-fluorophenyl)sulfonyl-4-piperazin-1-ylindole
CID 10271920
1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 10161068
4-piperazin-1-yl-1-pyridin-3-ylsulfonylindole
CID 22015332
1-naphthalen-1-ylsulfonyl-4-piperazin-1-ylindole
CID 10113365
1-(2,4-dichlorophenyl)sulfonyl-4-piperazin-1-ylindole
CID 10158464
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
formic acid;6-(4-piperazin-1-ylindol-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 157455881
1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 25118559
2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole
CID 22015312
4-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
CID 118181436
1-[5-bromo-2-[[4-bromo-2-(4-piperazin-1-ylindol-1-yl)sulfonylphenyl]methoxymethyl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 141089036

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride (CID 10137084) is 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride?
The InChIKey is LLCWZXWYBZEIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S.ClH/c23-22(24)14-4-6-15(7-5-14)27(25,26)21-11-8-16-17(2-1-3-18(16)21)20-12-9-19-10-13-20;/h1-8,11,19H,9-10,12-13H2;1H.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride?
1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride has a molecular weight of 422.89 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride is sourced from PubChem (CID 10137084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).