N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide

C29H31ClN4O6S2 — CID 46370171

IUPACN-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C29H31ClN4O6S2/c1-5-26(27(35)32-19-9-6-17(2)22(30)14-19)41-29-33-23-16-25(40-4)24(39-3)15-21(23)28(36)34(29)13-12-18-7-10-20(11-8-18)42(31,37)38/h6-11,14-16,26H,5,12-13H2,1-4H3,(H,32,35)(H2,31,37,38)
InChIKeyOMOKGCOIORCOKT-UHFFFAOYSA-N
MW631.18 g/mol
LogP4.78
Rot. Bonds11

About N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide

N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide (PubChem CID 46370171) has the molecular formula C29H31ClN4O6S2 and a molecular weight of 631.18 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide
PubChem CID46370171
Molecular FormulaC29H31ClN4O6S2
Molecular Weight631.18 g/mol
Exact Mass630.14
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C29H31ClN4O6S2/c1-5-26(27(35)32-19-9-6-17(2)22(30)14-19)41-29-33-23-16-25(40-4)24(39-3)15-21(23)28(36)34(29)13-12-18-7-10-20(11-8-18)42(31,37)38/h6-11,14-16,26H,5,12-13H2,1-4H3,(H,32,35)(H2,31,37,38)
InChIKeyOMOKGCOIORCOKT-UHFFFAOYSA-N
XLogP4.78
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.18
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 46370168
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
CID 4062142
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
CID 164883467
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[7-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 99669662
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
N-(3-chloro-4-methylphenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002575
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide (CID 46370171) is N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide is CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide?
The InChIKey is OMOKGCOIORCOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6S2/c1-5-26(27(35)32-19-9-6-17(2)22(30)14-19)41-29-33-23-16-25(40-4)24(39-3)15-21(23)28(36)34(29)13-12-18-7-10-20(11-8-18)42(31,37)38/h6-11,14-16,26H,5,12-13H2,1-4H3,(H,32,35)(H2,31,37,38).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide?
N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide has a molecular weight of 631.18 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 46370171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).