[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate

C26H33F2N5O6S — CID 175302047

IUPAC[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
SMILESCOc1ccc(CNS(=O)(=O)c2cc(N)ccc2-n2cc(C(C(C)(C)C)C(F)(F)COC(N)=O)cn2)c(OC)c1
InChIInChI=1S/C26H33F2N5O6S/c1-25(2,3)23(26(27,28)15-39-24(30)34)17-12-31-33(14-17)20-9-7-18(29)10-22(20)40(35,36)32-13-16-6-8-19(37-4)11-21(16)38-5/h6-12,14,23,32H,13,15,29H2,1-5H3,(H2,30,34)
InChIKeyPCDOOJDGIXJWPU-UHFFFAOYSA-N
MW581.64 g/mol
LogP3.81
Rot. Bonds11

About [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate

[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate (PubChem CID 175302047) has the molecular formula C26H33F2N5O6S and a molecular weight of 581.64 g/mol. Its IUPAC name is [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate.

Molecular Properties

Compound Name[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
PubChem CID175302047
Molecular FormulaC26H33F2N5O6S
Molecular Weight581.64 g/mol
Exact Mass581.21
IUPAC Name[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
SMILESCOc1ccc(CNS(=O)(=O)c2cc(N)ccc2-n2cc(C(C(C)(C)C)C(F)(F)COC(N)=O)cn2)c(OC)c1
InChIInChI=1S/C26H33F2N5O6S/c1-25(2,3)23(26(27,28)15-39-24(30)34)17-12-31-33(14-17)20-9-7-18(29)10-22(20)40(35,36)32-13-16-6-8-19(37-4)11-21(16)38-5/h6-12,14,23,32H,13,15,29H2,1-5H3,(H2,30,34)
InChIKeyPCDOOJDGIXJWPU-UHFFFAOYSA-N
XLogP3.81
TPSA160.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 138559540
5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138559404
5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
CID 163541729
2-[4-(4-aminopyrazol-1-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 175263434
5-amino-2-(3-cyclopropylpyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138559512
2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 149117854
3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide
CID 175751617
N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
CID 158743261
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
4-amino-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 63362655
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
2-(2-chlorophenyl)-N-[4-[4-(difluoromethyl)triazol-2-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 165379987

Frequently Asked Questions

What is the IUPAC name of [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate?
The IUPAC name of [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate (CID 175302047) is [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate.
What is the SMILES notation for [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate?
The canonical SMILES for [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate is COc1ccc(CNS(=O)(=O)c2cc(N)ccc2-n2cc(C(C(C)(C)C)C(F)(F)COC(N)=O)cn2)c(OC)c1.
What is the InChIKey of [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate?
The InChIKey is PCDOOJDGIXJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O6S/c1-25(2,3)23(26(27,28)15-39-24(30)34)17-12-31-33(14-17)20-9-7-18(29)10-22(20)40(35,36)32-13-16-6-8-19(37-4)11-21(16)38-5/h6-12,14,23,32H,13,15,29H2,1-5H3,(H2,30,34).
What are the key properties of [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate?
[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate has a molecular weight of 581.64 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate is sourced from PubChem (CID 175302047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).