(4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone

C24H22ClN3O5S — CID 12004882

IUPAC(4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H22ClN3O5S/c25-20-7-4-8-21(16-20)34(32,33)23-10-9-19(15-22(23)28(30)31)24(29)27-13-11-26(12-14-27)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2
InChIKeyKTPBMRRITWYSQL-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.04
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone

(4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone (PubChem CID 12004882) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
PubChem CID12004882
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name(4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H22ClN3O5S/c25-20-7-4-8-21(16-20)34(32,33)23-10-9-19(15-22(23)28(30)31)24(29)27-13-11-26(12-14-27)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2
InChIKeyKTPBMRRITWYSQL-UHFFFAOYSA-N
XLogP4.04
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10765766
1-{4-[(2,5-Difluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 3594855
1-{4-[(3-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4059150
4-[(3-chlorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4088939
10-(3-Chlorobenzyl)-8-(1-piperidinylcarbonyl)dibenzo[B,F][1,4]thiazepin-11(10H)-one 5,5-dioxide
CID 4131229
4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide
CID 4293949
1-{4-[(2-Chlorophenyl)sulfonyl]-3-nitrobenzoyl}azepane
CID 4293958
10-(3-Chlorobenzyl)-8-[(4-methyl-1-piperazinyl)carbonyl]dibenzo[B,F][1,4]thiazepin-11(10H)-one 5-oxide
CID 4303182
1-{4-[(2-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4530610
1-{4-[(2-Chlorophenyl)thio]-3-nitrobenzoyl}-4-ethylpiperazine
CID 5139411
5-[(4-Chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 5307147
10-(4-Chlorobenzyl)-8-[(4-ethyl-1-piperazinyl)carbonyl]dibenzo[B,F][1,4]thiazepin-11(10H)-one 5-oxide
CID 16007863

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone (CID 12004882) is (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone is O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The InChIKey is KTPBMRRITWYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c25-20-7-4-8-21(16-20)34(32,33)23-10-9-19(15-22(23)28(30)31)24(29)27-13-11-26(12-14-27)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
(4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone has a molecular weight of 499.98 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]methanone is sourced from PubChem (CID 12004882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).