4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H26Cl2N4O3S — CID 4796502

IUPAC4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C22H26Cl2N4O3S/c1-26-10-12-27(13-11-26)20-7-5-17(23)15-19(20)25-22(29)16-4-6-18(24)21(14-16)32(30,31)28-8-2-3-9-28/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,29)
InChIKeyBCKYCKHMHNXPMZ-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.78
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4796502) has the molecular formula C22H26Cl2N4O3S and a molecular weight of 497.45 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4796502
Molecular FormulaC22H26Cl2N4O3S
Molecular Weight497.45 g/mol
Exact Mass496.11
IUPAC Name4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C22H26Cl2N4O3S/c1-26-10-12-27(13-11-26)20-7-5-17(23)15-19(20)25-22(29)16-4-6-18(24)21(14-16)32(30,31)28-8-2-3-9-28/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,29)
InChIKeyBCKYCKHMHNXPMZ-UHFFFAOYSA-N
XLogP3.78
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
N-(5-chloro-2-methoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349259
N-(4-chloro-2-fluorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349261
4-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)-3-methylsulfonylbenzamide
CID 26207980
4-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 42999901
N-(4-chloro-2-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9003684
4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25498510
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 16547024
3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide
CID 4691182
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 4796502) is 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BCKYCKHMHNXPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3S/c1-26-10-12-27(13-11-26)20-7-5-17(23)15-19(20)25-22(29)16-4-6-18(24)21(14-16)32(30,31)28-8-2-3-9-28/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,29).
What are the key properties of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 497.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4796502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).