[5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone

C29H36N4O4S — CID 67240025

IUPAC[5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(NS(=O)(=O)Nc2ccc(C)c(C(=O)N3CCNCC3c3ccccc3OC)c2)cc1
InChIInChI=1S/C29H36N4O4S/c1-4-5-8-22-12-15-23(16-13-22)31-38(35,36)32-24-14-11-21(2)26(19-24)29(34)33-18-17-30-20-27(33)25-9-6-7-10-28(25)37-3/h6-7,9-16,19,27,30-32H,4-5,8,17-18,20H2,1-3H3
InChIKeyJZIWGEGPVQTQKG-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.90
Rot. Bonds10

About [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone

[5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 67240025) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID67240025
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name[5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(NS(=O)(=O)Nc2ccc(C)c(C(=O)N3CCNCC3c3ccccc3OC)c2)cc1
InChIInChI=1S/C29H36N4O4S/c1-4-5-8-22-12-15-23(16-13-22)31-38(35,36)32-24-14-11-21(2)26(19-24)29(34)33-18-17-30-20-27(33)25-9-6-7-10-28(25)37-3/h6-7,9-16,19,27,30-32H,4-5,8,17-18,20H2,1-3H3
InChIKeyJZIWGEGPVQTQKG-UHFFFAOYSA-N
XLogP4.90
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734041
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 120734991
(2,4-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735161
(4-ethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733353
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120734916
3-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 120735115
(2,4-dimethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733692
[2-(2-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonylfuran-2-yl)methanone
CID 120734197
5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methylfuran-3-sulfonamide
CID 120733131
(3,4-diethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733355
[2-(2-methoxyphenyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120734013
(4-bromo-2-fluorophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735063

Frequently Asked Questions

What is the IUPAC name of [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 67240025) is [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone is CCCCc1ccc(NS(=O)(=O)Nc2ccc(C)c(C(=O)N3CCNCC3c3ccccc3OC)c2)cc1.
What is the InChIKey of [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is JZIWGEGPVQTQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-4-5-8-22-12-15-23(16-13-22)31-38(35,36)32-24-14-11-21(2)26(19-24)29(34)33-18-17-30-20-27(33)25-9-6-7-10-28(25)37-3/h6-7,9-16,19,27,30-32H,4-5,8,17-18,20H2,1-3H3.
What are the key properties of [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone?
[5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 536.70 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-butylphenyl)sulfamoylamino]-2-methylphenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67240025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).