2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide

C22H25ClN4O4S — CID 39969897

IUPAC2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H25ClN4O4S/c1-15-20(16(2)27(26-15)17-7-5-4-6-8-17)14-24-22(28)19-13-18(9-10-21(19)23)32(29,30)25-11-12-31-3/h4-10,13,25H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyIYGCYCSRIXKBEV-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.00
Rot. Bonds9

About 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide

2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide (PubChem CID 39969897) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide
PubChem CID39969897
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H25ClN4O4S/c1-15-20(16(2)27(26-15)17-7-5-4-6-8-17)14-24-22(28)19-13-18(9-10-21(19)23)32(29,30)25-11-12-31-3/h4-10,13,25H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyIYGCYCSRIXKBEV-UHFFFAOYSA-N
XLogP3.00
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 134034036
5-(cyclopropylsulfamoyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylbenzamide
CID 46679738
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(ethylsulfamoyl)benzamide
CID 134034024
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
4-chloro-3-(diethylsulfamoyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 134013903
N-[(3-chlorophenyl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 51163643
2-chloro-5-(2-methoxyethylsulfamoyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 31789852
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 7028274
6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 9191231
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82714639
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(2-methylphenyl)methyl]benzamide
CID 39731459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide (CID 39969897) is 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide is COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
The InChIKey is IYGCYCSRIXKBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-15-20(16(2)27(26-15)17-7-5-4-6-8-17)14-24-22(28)19-13-18(9-10-21(19)23)32(29,30)25-11-12-31-3/h4-10,13,25H,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide has a molecular weight of 476.99 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(2-methoxyethylsulfamoyl)benzamide is sourced from PubChem (CID 39969897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).