4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide

C30H32N4O5S2 — CID 166632118

IUPAC4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1ccc(-c2csc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C30H32N4O5S2/c1-20-7-5-8-22(15-20)29(35)32-14-13-31-24-9-6-10-25(18-24)33-41(37,38)28-17-21(11-12-26(28)39-4)23-16-27(40-19-23)30(36)34(2)3/h5-12,15-19,31,33H,13-14H2,1-4H3,(H,32,35)
InChIKeyVBXMNHVQADZGMH-UHFFFAOYSA-N
MW592.74 g/mol
LogP5.08
Rot. Bonds11

About 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide

4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide (PubChem CID 166632118) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide
PubChem CID166632118
Molecular FormulaC30H32N4O5S2
Molecular Weight592.74 g/mol
Exact Mass592.18
IUPAC Name4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1ccc(-c2csc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C30H32N4O5S2/c1-20-7-5-8-22(15-20)29(35)32-14-13-31-24-9-6-10-25(18-24)33-41(37,38)28-17-21(11-12-26(28)39-4)23-16-27(40-19-23)30(36)34(2)3/h5-12,15-19,31,33H,13-14H2,1-4H3,(H,32,35)
InChIKeyVBXMNHVQADZGMH-UHFFFAOYSA-N
XLogP5.08
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 122610600
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
3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610574
4-methoxy-N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55960480
N,N-diethyl-3-[(2-methoxy-5-methylphenyl)sulfonylamino]benzamide
CID 8519190
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide (CID 166632118) is 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide is COc1ccc(-c2csc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is VBXMNHVQADZGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c1-20-7-5-8-22(15-20)29(35)32-14-13-31-24-9-6-10-25(18-24)33-41(37,38)28-17-21(11-12-26(28)39-4)23-16-27(40-19-23)30(36)34(2)3/h5-12,15-19,31,33H,13-14H2,1-4H3,(H,32,35).
What are the key properties of 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide?
4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 166632118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).