N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide

C40H47Cl3N4O7S — CID 59123234

IUPACN-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1N1C(=O)OC(c2nc3c(Cl)cc(Cl)cc3c(=O)n2C)C1=O
InChIInChI=1S/C40H47Cl3N4O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-53-34-22-21-28(55(51,52)45-32-20-17-16-19-30(32)42)26-33(34)47-39(49)36(54-40(47)50)37-44-35-29(38(48)46(37)2)24-27(41)25-31(35)43/h16-17,19-22,24-26,36,45H,3-15,18,23H2,1-2H3
InChIKeyPEHCOIHHEXMACN-UHFFFAOYSA-N
MW834.26 g/mol
LogP10.78
Rot. Bonds21

About N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide

N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide (PubChem CID 59123234) has the molecular formula C40H47Cl3N4O7S and a molecular weight of 834.26 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide
PubChem CID59123234
Molecular FormulaC40H47Cl3N4O7S
Molecular Weight834.26 g/mol
Exact Mass832.22
IUPAC NameN-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1N1C(=O)OC(c2nc3c(Cl)cc(Cl)cc3c(=O)n2C)C1=O
InChIInChI=1S/C40H47Cl3N4O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-53-34-22-21-28(55(51,52)45-32-20-17-16-19-30(32)42)26-33(34)47-39(49)36(54-40(47)50)37-44-35-29(38(48)46(37)2)24-27(41)25-31(35)43/h16-17,19-22,24-26,36,45H,3-15,18,23H2,1-2H3
InChIKeyPEHCOIHHEXMACN-UHFFFAOYSA-N
XLogP10.78
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.26
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[(2-tetradecoxyphenyl)sulfamoyl]phenyl]-2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,3-thiazol-4-yl)propanamide
CID 20821024
N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 3091423
N-(5-chloro-2-pyridinyl)-3-methyl-4-pentoxybenzenesulfonamide
CID 35202531
heptyl N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]carbamate
CID 2250939
4-chloro-3-pentoxy-N-pyridin-2-ylbenzenesulfonamide
CID 35203130
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
2,6,8-trichloro-3-propylquinazolin-4-one
CID 170900735
3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
CID 91019869
4-chloro-N-(2-chlorophenyl)-3-methylbenzenesulfonamide
CID 839413
3,4-dimethoxy-N-(2-propoxyphenyl)benzenesulfonamide
CID 4828136
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41077348
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide (CID 59123234) is N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1N1C(=O)OC(c2nc3c(Cl)cc(Cl)cc3c(=O)n2C)C1=O.
What is the InChIKey of N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide?
The InChIKey is PEHCOIHHEXMACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl3N4O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-53-34-22-21-28(55(51,52)45-32-20-17-16-19-30(32)42)26-33(34)47-39(49)36(54-40(47)50)37-44-35-29(38(48)46(37)2)24-27(41)25-31(35)43/h16-17,19-22,24-26,36,45H,3-15,18,23H2,1-2H3.
What are the key properties of N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide?
N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide has a molecular weight of 834.26 g/mol, XLogP of 10.78, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[5-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)-2,4-dioxo-1,3-oxazolidin-3-yl]-4-hexadecoxybenzenesulfonamide is sourced from PubChem (CID 59123234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).