N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H32ClN3O7S — CID 133159277

IUPACN-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(N(CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl
InChIInChI=1S/C33H32ClN3O7S/c1-22-13-15-29(43-3)31(17-22)45(40,41)37(24-14-16-27(42-2)25(34)18-24)21-32(38)36-20-30(44-28-12-8-7-11-26(28)36)33(39)35-19-23-9-5-4-6-10-23/h4-18,30H,19-21H2,1-3H3,(H,35,39)
InChIKeyZDIFDBXVZUZDNF-UHFFFAOYSA-N
MW650.15 g/mol
LogP4.97
Rot. Bonds10

About N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159277) has the molecular formula C33H32ClN3O7S and a molecular weight of 650.15 g/mol. Its IUPAC name is N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159277
Molecular FormulaC33H32ClN3O7S
Molecular Weight650.15 g/mol
Exact Mass649.16
IUPAC NameN-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(N(CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl
InChIInChI=1S/C33H32ClN3O7S/c1-22-13-15-29(43-3)31(17-22)45(40,41)37(24-14-16-27(42-2)25(34)18-24)21-32(38)36-20-30(44-28-12-8-7-11-26(28)36)33(39)35-19-23-9-5-4-6-10-23/h4-18,30H,19-21H2,1-3H3,(H,35,39)
InChIKeyZDIFDBXVZUZDNF-UHFFFAOYSA-N
XLogP4.97
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.15
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797020
(2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050587
(2R)-4-[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050371
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009
(2R)-4-[2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049704
(2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050625
(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048039
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179939
N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239397
N-benzyl-4-[2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159277) is N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(N(CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl.
What is the InChIKey of N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZDIFDBXVZUZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O7S/c1-22-13-15-29(43-3)31(17-22)45(40,41)37(24-14-16-27(42-2)25(34)18-24)21-32(38)36-20-30(44-28-12-8-7-11-26(28)36)33(39)35-19-23-9-5-4-6-10-23/h4-18,30H,19-21H2,1-3H3,(H,35,39).
What are the key properties of N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 650.15 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).