4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide

C31H34ClN5O6S — CID 11157990

IUPAC4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CCN(CCNc2cc(C)nc3ccc(Cl)cc23)S(=O)(=O)c2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C31H34ClN5O6S/c1-20-17-28(25-19-22(32)6-12-26(25)35-20)34-14-16-37(44(40,41)24-9-7-23(42-3)8-10-24)15-13-30(38)36-27-11-5-21(31(39)33-2)18-29(27)43-4/h5-12,17-19H,13-16H2,1-4H3,(H,33,39)(H,34,35)(H,36,38)
InChIKeyQUDLHAQCEVXBBO-UHFFFAOYSA-N
MW640.16 g/mol
LogP4.71
Rot. Bonds13

About 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide

4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide (PubChem CID 11157990) has the molecular formula C31H34ClN5O6S and a molecular weight of 640.16 g/mol. Its IUPAC name is 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide
PubChem CID11157990
Molecular FormulaC31H34ClN5O6S
Molecular Weight640.16 g/mol
Exact Mass639.19
IUPAC Name4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CCN(CCNc2cc(C)nc3ccc(Cl)cc23)S(=O)(=O)c2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C31H34ClN5O6S/c1-20-17-28(25-19-22(32)6-12-26(25)35-20)34-14-16-37(44(40,41)24-9-7-23(42-3)8-10-24)15-13-30(38)36-27-11-5-21(31(39)33-2)18-29(27)43-4/h5-12,17-19H,13-16H2,1-4H3,(H,33,39)(H,34,35)(H,36,38)
InChIKeyQUDLHAQCEVXBBO-UHFFFAOYSA-N
XLogP4.71
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.16
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide (CID 11157990) is 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)CCN(CCNc2cc(C)nc3ccc(Cl)cc23)S(=O)(=O)c2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is QUDLHAQCEVXBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O6S/c1-20-17-28(25-19-22(32)6-12-26(25)35-20)34-14-16-37(44(40,41)24-9-7-23(42-3)8-10-24)15-13-30(38)36-27-11-5-21(31(39)33-2)18-29(27)43-4/h5-12,17-19H,13-16H2,1-4H3,(H,33,39)(H,34,35)(H,36,38).
What are the key properties of 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide?
4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 640.16 g/mol, XLogP of 4.71, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 11157990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).