[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate

C27H28ClN5O7S — CID 175823644

IUPAC[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate
SMILESCOc1ccc(CNS(=O)(=O)c2cc(NC(=O)Cc3ccccc3Cl)ccc2N2CC(OC(N)=O)=CN2)c(OC)c1
InChIInChI=1S/C27H28ClN5O7S/c1-38-20-9-7-18(24(13-20)39-2)14-31-41(36,37)25-12-19(32-26(34)11-17-5-3-4-6-22(17)28)8-10-23(25)33-16-21(15-30-33)40-27(29)35/h3-10,12-13,15,30-31H,11,14,16H2,1-2H3,(H2,29,35)(H,32,34)
InChIKeyDYDYWTFYDPNOIJ-UHFFFAOYSA-N
MW602.07 g/mol
LogP3.28
Rot. Bonds11

About [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate

[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate (PubChem CID 175823644) has the molecular formula C27H28ClN5O7S and a molecular weight of 602.07 g/mol. Its IUPAC name is [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate.

Molecular Properties

Compound Name[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate
PubChem CID175823644
Molecular FormulaC27H28ClN5O7S
Molecular Weight602.07 g/mol
Exact Mass601.14
IUPAC Name[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate
SMILESCOc1ccc(CNS(=O)(=O)c2cc(NC(=O)Cc3ccccc3Cl)ccc2N2CC(OC(N)=O)=CN2)c(OC)c1
InChIInChI=1S/C27H28ClN5O7S/c1-38-20-9-7-18(24(13-20)39-2)14-31-41(36,37)25-12-19(32-26(34)11-17-5-3-4-6-22(17)28)8-10-23(25)33-16-21(15-30-33)40-27(29)35/h3-10,12-13,15,30-31H,11,14,16H2,1-2H3,(H2,29,35)(H,32,34)
InChIKeyDYDYWTFYDPNOIJ-UHFFFAOYSA-N
XLogP3.28
TPSA161.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.07
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-chlorophenyl)-N-[4-[4-(difluoromethyl)triazol-2-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 165379987
2-(2-chlorophenyl)-N-[4-(3-chlorophenyl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 138559668
N-[4-(5-cyclopropyl-3-methyl-3,4-dihydropyrazol-2-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-methylphenyl)acetamide
CID 142500041
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55364569
N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
CID 158743261
2-[4-(4-aminopyrazol-1-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 175263434
N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 110780745
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
2-[3-[2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-fluorophenyl]acetamide
CID 175751838
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
3-(2-chlorophenyl)-N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]propanamide
CID 29436777

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate?
The IUPAC name of [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate (CID 175823644) is [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate.
What is the SMILES notation for [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate?
The canonical SMILES for [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate is COc1ccc(CNS(=O)(=O)c2cc(NC(=O)Cc3ccccc3Cl)ccc2N2CC(OC(N)=O)=CN2)c(OC)c1.
What is the InChIKey of [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate?
The InChIKey is DYDYWTFYDPNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O7S/c1-38-20-9-7-18(24(13-20)39-2)14-31-41(36,37)25-12-19(32-26(34)11-17-5-3-4-6-22(17)28)8-10-23(25)33-16-21(15-30-33)40-27(29)35/h3-10,12-13,15,30-31H,11,14,16H2,1-2H3,(H2,29,35)(H,32,34).
What are the key properties of [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate?
[2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate has a molecular weight of 602.07 g/mol, XLogP of 3.28, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-1,3-dihydropyrazol-4-yl] carbamate is sourced from PubChem (CID 175823644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).