1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide

C21H20ClN3O4S — CID 52711613

IUPAC1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-13-12-19(14(2)25(13)17-8-6-16(22)7-9-17)21(27)24-23-20(26)15-4-10-18(11-5-15)30(3,28)29/h4-12H,1-3H3,(H,23,26)(H,24,27)
InChIKeyKPADDPQBPWAVSF-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.23
Rot. Bonds4

About 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide

1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide (PubChem CID 52711613) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
PubChem CID52711613
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-13-12-19(14(2)25(13)17-8-6-16(22)7-9-17)21(27)24-23-20(26)15-4-10-18(11-5-15)30(3,28)29/h4-12H,1-3H3,(H,23,26)(H,24,27)
InChIKeyKPADDPQBPWAVSF-UHFFFAOYSA-N
XLogP3.23
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide?
The IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide (CID 52711613) is 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide?
The InChIKey is KPADDPQBPWAVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-13-12-19(14(2)25(13)17-8-6-16(22)7-9-17)21(27)24-23-20(26)15-4-10-18(11-5-15)30(3,28)29/h4-12H,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide?
1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide has a molecular weight of 445.93 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide is sourced from PubChem (CID 52711613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).