N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide

C22H25N5O5S — CID 55787352

IUPACN-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(CC(C)C)[nH]n3)c2)cc1
InChIInChI=1S/C22H25N5O5S/c1-14(2)11-17-13-20(24-23-17)22(29)26-25-21(28)15-5-4-6-19(12-15)33(30,31)27-16-7-9-18(32-3)10-8-16/h4-10,12-14,27H,11H2,1-3H3,(H,23,24)(H,25,28)(H,26,29)
InChIKeyNCTGZKNCEAEZTQ-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.49
Rot. Bonds8

About N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide

N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 55787352) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide
PubChem CID55787352
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(CC(C)C)[nH]n3)c2)cc1
InChIInChI=1S/C22H25N5O5S/c1-14(2)11-17-13-20(24-23-17)22(29)26-25-21(28)15-5-4-6-19(12-15)33(30,31)27-16-7-9-18(32-3)10-8-16/h4-10,12-14,27H,11H2,1-3H3,(H,23,24)(H,25,28)(H,26,29)
InChIKeyNCTGZKNCEAEZTQ-UHFFFAOYSA-N
XLogP2.49
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 27662148
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 17480198
N-(4-methoxyphenyl)-3-[[2-(4-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 46462711
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46638038
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
CID 2327322
N-(4-methoxyphenyl)-3-[[(4-prop-2-enoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 30828589
N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
CID 46488488
3,5-dimethoxy-N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]benzamide
CID 42910311
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide (CID 55787352) is N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(CC(C)C)[nH]n3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is NCTGZKNCEAEZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-14(2)11-17-13-20(24-23-17)22(29)26-25-21(28)15-5-4-6-19(12-15)33(30,31)27-16-7-9-18(32-3)10-8-16/h4-10,12-14,27H,11H2,1-3H3,(H,23,24)(H,25,28)(H,26,29).
What are the key properties of N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide?
N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 55787352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).