4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide

C22H22ClN3O3S — CID 24894344

IUPAC4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-15-20(22(27)25-12-2-3-13-25)14-21(16-4-6-17(23)7-5-16)26(15)18-8-10-19(11-9-18)30(24,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,24,28,29)
InChIKeyTZWOXZDMIVGYTP-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.99
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide (PubChem CID 24894344) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide
PubChem CID24894344
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-15-20(22(27)25-12-2-3-13-25)14-21(16-4-6-17(23)7-5-16)26(15)18-8-10-19(11-9-18)30(24,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,24,28,29)
InChIKeyTZWOXZDMIVGYTP-UHFFFAOYSA-N
XLogP3.99
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

SU11274
CID 9549297
A-867744
CID 23642319
Met Kinase Inhibitor
CID 53396327
2-[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2091896
N-(2-chlorophenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945140
N3-[3-(Dimethylamino)propyl]-1-[4-(aminosulfonyl)phenyl]-2-methyl-5-(2-naphthyl)-1H-3-pyrrolecarboxamide
CID 52940811
N-(Piperidino-1-ethyl)-1-[4-(aminosulfonyl)phenyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 52941031
N-[2-(dimethylamino)ethyl]-2-methyl-5-(4-phenylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
CID 52942084
4-[2-Methyl-3-[(4-methylpiperazino)carbonyl]-5-(4-biphenylyl)-1H-1-pyrrolyl]-1-benzenesulfonamide
CID 52943223
4-[2-Methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide
CID 52943455
N-[2-(Dimethylamino)ethyl]-1-[4-(aminosulfonyl)phenyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 52944603
N3-(2-Tetrahydro-1H-1-pyrrolylethyl)-1-[4-(aminosulfonyl)phenyl]-2-methyl-5-(4-biphenylyl)-1H-3-pyrrolecarboxamide
CID 52949402

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide (CID 24894344) is 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide is Cc1c(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide?
The InChIKey is TZWOXZDMIVGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-15-20(22(27)25-12-2-3-13-25)14-21(16-4-6-17(23)7-5-16)26(15)18-8-10-19(11-9-18)30(24,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,24,28,29).
What are the key properties of 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide has a molecular weight of 443.96 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 24894344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).