ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate

C26H25ClN2O8S — CID 66789368

IUPACethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CCO3)cc1OC
InChIInChI=1S/C26H25ClN2O8S/c1-4-36-26(31)19-8-7-18(15-23(19)35-3)28-25(30)16-5-9-21-20(13-16)29(11-12-37-21)38(32,33)24-14-17(27)6-10-22(24)34-2/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,30)
InChIKeyNCGIUGVLDPTZEC-UHFFFAOYSA-N
MW561.01 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate

ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate (PubChem CID 66789368) has the molecular formula C26H25ClN2O8S and a molecular weight of 561.01 g/mol. Its IUPAC name is ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
PubChem CID66789368
Molecular FormulaC26H25ClN2O8S
Molecular Weight561.01 g/mol
Exact Mass560.10
IUPAC Nameethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CCO3)cc1OC
InChIInChI=1S/C26H25ClN2O8S/c1-4-36-26(31)19-8-7-18(15-23(19)35-3)28-25(30)16-5-9-21-20(13-16)29(11-12-37-21)38(32,33)24-14-17(27)6-10-22(24)34-2/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,30)
InChIKeyNCGIUGVLDPTZEC-UHFFFAOYSA-N
XLogP4.37
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.01
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate
CID 66789360
2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 24763461
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838
ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
CID 66790192
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480
ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
CID 66789380
ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 66974017
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]-2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 90839916
6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24762962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate?
The IUPAC name of ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate (CID 66789368) is ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate?
The canonical SMILES for ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CCO3)cc1OC.
What is the InChIKey of ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate?
The InChIKey is NCGIUGVLDPTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O8S/c1-4-36-26(31)19-8-7-18(15-23(19)35-3)28-25(30)16-5-9-21-20(13-16)29(11-12-37-21)38(32,33)24-14-17(27)6-10-22(24)34-2/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,30).
What are the key properties of ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate?
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate has a molecular weight of 561.01 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 66789368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).