N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide

C30H38ClN5O4S — CID 46255102

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)cn2C
InChIInChI=1S/C30H38ClN5O4S/c1-33-21-27(30(38)32-13-14-35-15-17-36(18-16-35)24-10-6-7-22(31)19-24)29(37)26-20-25(11-12-28(26)33)41(39,40)34(2)23-8-4-3-5-9-23/h6-7,10-12,19-21,23H,3-5,8-9,13-18H2,1-2H3,(H,32,38)
InChIKeyNRMXFKHAAMHNIN-UHFFFAOYSA-N
MW600.19 g/mol
LogP3.70
Rot. Bonds8

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 46255102) has the molecular formula C30H38ClN5O4S and a molecular weight of 600.19 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide
PubChem CID46255102
Molecular FormulaC30H38ClN5O4S
Molecular Weight600.19 g/mol
Exact Mass599.23
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)cn2C
InChIInChI=1S/C30H38ClN5O4S/c1-33-21-27(30(38)32-13-14-35-15-17-36(18-16-35)24-10-6-7-22(31)19-24)29(37)26-20-25(11-12-28(26)33)41(39,40)34(2)23-8-4-3-5-9-23/h6-7,10-12,19-21,23H,3-5,8-9,13-18H2,1-2H3,(H,32,38)
InChIKeyNRMXFKHAAMHNIN-UHFFFAOYSA-N
XLogP3.70
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide (CID 46255102) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide is CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)cn2C.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide?
The InChIKey is NRMXFKHAAMHNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O4S/c1-33-21-27(30(38)32-13-14-35-15-17-36(18-16-35)24-10-6-7-22(31)19-24)29(37)26-20-25(11-12-28(26)33)41(39,40)34(2)23-8-4-3-5-9-23/h6-7,10-12,19-21,23H,3-5,8-9,13-18H2,1-2H3,(H,32,38).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 600.19 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-[cyclohexyl(methyl)sulfamoyl]-1-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46255102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).