5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide

C27H28Cl2N4O5S2 — CID 174425063

IUPAC5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28Cl2N4O5S2/c1-3-26(33-15-13-32(2)14-16-33)39(35,36)23-6-4-5-21(18-23)30-27(34)24-17-20(29)9-12-25(24)31-40(37,38)22-10-7-19(28)8-11-22/h3-12,17-18,26,31H,1,13-16H2,2H3,(H,30,34)
InChIKeyKGPQPWBEHMNPMN-UHFFFAOYSA-N
MW623.58 g/mol
LogP4.58
Rot. Bonds9

About 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide

5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide (PubChem CID 174425063) has the molecular formula C27H28Cl2N4O5S2 and a molecular weight of 623.58 g/mol. Its IUPAC name is 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide
PubChem CID174425063
Molecular FormulaC27H28Cl2N4O5S2
Molecular Weight623.58 g/mol
Exact Mass622.09
IUPAC Name5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28Cl2N4O5S2/c1-3-26(33-15-13-32(2)14-16-33)39(35,36)23-6-4-5-21(18-23)30-27(34)24-17-20(29)9-12-25(24)31-40(37,38)22-10-7-19(28)8-11-22/h3-12,17-18,26,31H,1,13-16H2,2H3,(H,30,34)
InChIKeyKGPQPWBEHMNPMN-UHFFFAOYSA-N
XLogP4.58
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 174439648
2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide
CID 174450423
2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide
CID 174439504
5-chloro-2-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 22495963
N-(3-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 44898444
2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 175237943
ethyl 3-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 22646291
N-(4-carbamoylphenyl)-5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 22646280
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(3,4,5-trifluorophenyl)benzamide
CID 22646340
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)benzamide
CID 54471115
2,5-dichloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]benzamide
CID 26593136
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The IUPAC name of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide (CID 174425063) is 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide.
What is the SMILES notation for 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The canonical SMILES for 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide is C=CC(N1CCN(C)CC1)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The InChIKey is KGPQPWBEHMNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5S2/c1-3-26(33-15-13-32(2)14-16-33)39(35,36)23-6-4-5-21(18-23)30-27(34)24-17-20(29)9-12-25(24)31-40(37,38)22-10-7-19(28)8-11-22/h3-12,17-18,26,31H,1,13-16H2,2H3,(H,30,34).
What are the key properties of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide?
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide has a molecular weight of 623.58 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide is sourced from PubChem (CID 174425063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).