5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide

C31H33N5O5S — CID 166626301

IUPAC5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(-c2cncc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C31H33N5O5S/c1-21-7-5-8-23(15-21)30(37)34-14-13-33-26-9-6-10-27(18-26)35-42(39,40)29-17-22(11-12-28(29)41-4)24-16-25(20-32-19-24)31(38)36(2)3/h5-12,15-20,33,35H,13-14H2,1-4H3,(H,34,37)
InChIKeyBVNNUYPDXMUKRO-UHFFFAOYSA-N
MW587.70 g/mol
LogP4.41
Rot. Bonds11

About 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide

5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 166626301) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID166626301
Molecular FormulaC31H33N5O5S
Molecular Weight587.70 g/mol
Exact Mass587.22
IUPAC Name5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(-c2cncc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C31H33N5O5S/c1-21-7-5-8-23(15-21)30(37)34-14-13-33-26-9-6-10-27(18-26)35-42(39,40)29-17-22(11-12-28(29)41-4)24-16-25(20-32-19-24)31(38)36(2)3/h5-12,15-20,33,35H,13-14H2,1-4H3,(H,34,37)
InChIKeyBVNNUYPDXMUKRO-UHFFFAOYSA-N
XLogP4.41
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide (CID 166626301) is 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide is COc1ccc(-c2cncc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is BVNNUYPDXMUKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-21-7-5-8-23(15-21)30(37)34-14-13-33-26-9-6-10-27(18-26)35-42(39,40)29-17-22(11-12-28(29)41-4)24-16-25(20-32-19-24)31(38)36(2)3/h5-12,15-20,33,35H,13-14H2,1-4H3,(H,34,37).
What are the key properties of 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 166626301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).