4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide

C23H29ClN4O3S — CID 35893373

IUPAC4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)ccc1Cl
InChIInChI=1S/C23H29ClN4O3S/c1-4-10-25-32(30,31)22-16-18(6-8-20(22)24)23(29)26-21-9-7-19(15-17(21)3)28-13-11-27(5-2)12-14-28/h4,6-9,15-16,25H,1,5,10-14H2,2-3H3,(H,26,29)
InChIKeyKBTCTKUFPKUNEE-UHFFFAOYSA-N
MW477.03 g/mol
LogP3.51
Rot. Bonds8

About 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide

4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 35893373) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID35893373
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)ccc1Cl
InChIInChI=1S/C23H29ClN4O3S/c1-4-10-25-32(30,31)22-16-18(6-8-20(22)24)23(29)26-21-9-7-19(15-17(21)3)28-13-11-27(5-2)12-14-28/h4,6-9,15-16,25H,1,5,10-14H2,2-3H3,(H,26,29)
InChIKeyKBTCTKUFPKUNEE-UHFFFAOYSA-N
XLogP3.51
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-hydroxy-4-methylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9495516
2-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]quinoline-6-carboxamide
CID 55731125
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 34193952
4-chloro-N-(3,4-dimethylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9416108
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36565838
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 46404460
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methoxybenzamide
CID 36564372
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide (CID 35893373) is 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is KBTCTKUFPKUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-4-10-25-32(30,31)22-16-18(6-8-20(22)24)23(29)26-21-9-7-19(15-17(21)3)28-13-11-27(5-2)12-14-28/h4,6-9,15-16,25H,1,5,10-14H2,2-3H3,(H,26,29).
What are the key properties of 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide?
4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 477.03 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 35893373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).