4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C27H30ClN3O3S — CID 46767222

IUPAC4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)ccc2Cl)c1C
InChIInChI=1S/C27H30ClN3O3S/c1-19-6-5-7-25(20(19)2)30-35(33,34)26-16-23(12-13-24(26)28)27(32)29-17-21-8-10-22(11-9-21)18-31-14-3-4-15-31/h5-13,16,30H,3-4,14-15,17-18H2,1-2H3,(H,29,32)
InChIKeyYWLYCHIZHGTDHZ-UHFFFAOYSA-N
MW512.08 g/mol
LogP5.28
Rot. Bonds8

About 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 46767222) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID46767222
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)ccc2Cl)c1C
InChIInChI=1S/C27H30ClN3O3S/c1-19-6-5-7-25(20(19)2)30-35(33,34)26-16-23(12-13-24(26)28)27(32)29-17-21-8-10-22(11-9-21)18-31-14-3-4-15-31/h5-13,16,30H,3-4,14-15,17-18H2,1-2H3,(H,29,32)
InChIKeyYWLYCHIZHGTDHZ-UHFFFAOYSA-N
XLogP5.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767219
4-chloro-3-[(4-methylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767221
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 5035675
4-methyl-3-methylsulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 47047969
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 126415647
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767776
N,N-dibenzyl-4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzamide
CID 3608681
2-chloro-N-(2,3-dimethylphenyl)-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 1289241
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 126414644
4-chloro-N-[(4-methylphenyl)methyl]-3-(phenylsulfamoyl)benzamide
CID 126414386
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
methyl 4-[[[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]methyl]benzoate
CID 55348950

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 46767222) is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)ccc2Cl)c1C.
What is the InChIKey of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is YWLYCHIZHGTDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-19-6-5-7-25(20(19)2)30-35(33,34)26-16-23(12-13-24(26)28)27(32)29-17-21-8-10-22(11-9-21)18-31-14-3-4-15-31/h5-13,16,30H,3-4,14-15,17-18H2,1-2H3,(H,29,32).
What are the key properties of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 512.08 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).