N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide

C29H32N6O5S — CID 122610600

IUPACN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccnn2C)c1
InChIInChI=1S/C29H32N6O5S/c1-34(2)29(37)22-8-5-7-20(17-22)21-11-12-26(40-4)27(18-21)41(38,39)33-24-10-6-9-23(19-24)30-15-16-31-28(36)25-13-14-32-35(25)3/h5-14,17-19,30,33H,15-16H2,1-4H3,(H,31,36)
InChIKeyBGDWLPQIGPAALX-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.44
Rot. Bonds11

About N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide

N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 122610600) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID122610600
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC NameN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccnn2C)c1
InChIInChI=1S/C29H32N6O5S/c1-34(2)29(37)22-8-5-7-20(17-22)21-11-12-26(40-4)27(18-21)41(38,39)33-24-10-6-9-23(19-24)30-15-16-31-28(36)25-13-14-32-35(25)3/h5-14,17-19,30,33H,15-16H2,1-4H3,(H,31,36)
InChIKeyBGDWLPQIGPAALX-UHFFFAOYSA-N
XLogP3.44
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122610596
5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610613
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
CID 122610507
N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635434
N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635987
4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide
CID 166632118
3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride
CID 122610576
3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610574
N-[4-[[3-(dimethylamino)phenyl]sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 169307975
N-[4-[[3-(2-fluoropropan-2-yl)phenyl]sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 170341252
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717586

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide (CID 122610600) is N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccnn2C)c1.
What is the InChIKey of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is BGDWLPQIGPAALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-34(2)29(37)22-8-5-7-20(17-22)21-11-12-26(40-4)27(18-21)41(38,39)33-24-10-6-9-23(19-24)30-15-16-31-28(36)25-13-14-32-35(25)3/h5-14,17-19,30,33H,15-16H2,1-4H3,(H,31,36).
What are the key properties of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 122610600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).