3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

C31H31ClN4O5S — CID 122192248

IUPAC3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C31H31ClN4O5S/c1-36(2)31(38)24-9-4-7-21(17-24)22-13-14-28(41-3)29(19-22)42(39,40)35-27-12-6-11-26(20-27)33-15-16-34-30(37)23-8-5-10-25(32)18-23/h4-14,17-20,33,35H,15-16H2,1-3H3,(H,34,37)
InChIKeyAWAJOBNPSUMXDW-UHFFFAOYSA-N
MW607.13 g/mol
LogP5.36
Rot. Bonds11

About 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (PubChem CID 122192248) has the molecular formula C31H31ClN4O5S and a molecular weight of 607.13 g/mol. Its IUPAC name is 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
PubChem CID122192248
Molecular FormulaC31H31ClN4O5S
Molecular Weight607.13 g/mol
Exact Mass606.17
IUPAC Name3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C31H31ClN4O5S/c1-36(2)31(38)24-9-4-7-21(17-24)22-13-14-28(41-3)29(19-22)42(39,40)35-27-12-6-11-26(20-27)33-15-16-34-30(37)23-8-5-10-25(32)18-23/h4-14,17-20,33,35H,15-16H2,1-3H3,(H,34,37)
InChIKeyAWAJOBNPSUMXDW-UHFFFAOYSA-N
XLogP5.36
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (CID 122192248) is 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is AWAJOBNPSUMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5S/c1-36(2)31(38)24-9-4-7-21(17-24)22-13-14-28(41-3)29(19-22)42(39,40)35-27-12-6-11-26(20-27)33-15-16-34-30(37)23-8-5-10-25(32)18-23/h4-14,17-20,33,35H,15-16H2,1-3H3,(H,34,37).
What are the key properties of 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 607.13 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 122192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).