1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide

C31H33FN4O4S2 — CID 87137868

IUPAC1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(F)c1
InChIInChI=1S/C31H33FN4O4S2/c1-3-9-25-18-29(31(38)33-24(20-41)16-22-10-5-4-6-11-22)34-36(25)19-23-14-15-26(28(32)17-23)27-12-7-8-13-30(27)42(39,40)35-21(2)37/h4-8,10-15,17-18,24,41H,3,9,16,19-20H2,1-2H3,(H,33,38)(H,35,37)/t24-/m1/s1
InChIKeySRXFBGCWNLTRSK-XMMPIXPASA-N
MW608.76 g/mol
LogP4.79
Rot. Bonds12

About 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide

1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide (PubChem CID 87137868) has the molecular formula C31H33FN4O4S2 and a molecular weight of 608.76 g/mol. Its IUPAC name is 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide
PubChem CID87137868
Molecular FormulaC31H33FN4O4S2
Molecular Weight608.76 g/mol
Exact Mass608.19
IUPAC Name1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(F)c1
InChIInChI=1S/C31H33FN4O4S2/c1-3-9-25-18-29(31(38)33-24(20-41)16-22-10-5-4-6-11-22)34-36(25)19-23-14-15-26(28(32)17-23)27-12-7-8-13-30(27)42(39,40)35-21(2)37/h4-8,10-15,17-18,24,41H,3,9,16,19-20H2,1-2H3,(H,33,38)(H,35,37)/t24-/m1/s1
InChIKeySRXFBGCWNLTRSK-XMMPIXPASA-N
XLogP4.79
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Dpc-602
CID 9915041
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9830932
3-methyl-1-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9824122
DPC 423 derivative, 4
CID 23648140
1-[3-(aminomethyl)phenyl]-N-[4-(2-methanesulfonylphenyl)cyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648141
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CID 138756830
[2-[5-[[2-Fluoro-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylazanium
CID 72200185
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9812184
3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxamide
CID 10506677

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide?
The IUPAC name of 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide (CID 87137868) is 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide?
The canonical SMILES for 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide is CCCc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(F)c1.
What is the InChIKey of 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide?
The InChIKey is SRXFBGCWNLTRSK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33FN4O4S2/c1-3-9-25-18-29(31(38)33-24(20-41)16-22-10-5-4-6-11-22)34-36(25)19-23-14-15-26(28(32)17-23)27-12-7-8-13-30(27)42(39,40)35-21(2)37/h4-8,10-15,17-18,24,41H,3,9,16,19-20H2,1-2H3,(H,33,38)(H,35,37)/t24-/m1/s1.
What are the key properties of 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide?
1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide has a molecular weight of 608.76 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-5-propylpyrazole-3-carboxamide is sourced from PubChem (CID 87137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).