ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate

C26H25ClN2O6S2 — CID 66790192

IUPACethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CCS3)cc1
InChIInChI=1S/C26H25ClN2O6S2/c1-3-35-25(30)14-17-4-8-20(9-5-17)28-26(31)18-6-11-23-21(15-18)29(12-13-36-23)37(32,33)24-16-19(27)7-10-22(24)34-2/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,31)
InChIKeyKKIFQCQYYTYIIW-UHFFFAOYSA-N
MW561.08 g/mol
LogP5.01
Rot. Bonds8

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

ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate (PubChem CID 66790192) has the molecular formula C26H25ClN2O6S2 and a molecular weight of 561.08 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
PubChem CID66790192
Molecular FormulaC26H25ClN2O6S2
Molecular Weight561.08 g/mol
Exact Mass560.08
IUPAC Nameethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CCS3)cc1
InChIInChI=1S/C26H25ClN2O6S2/c1-3-35-25(30)14-17-4-8-20(9-5-17)28-26(31)18-6-11-23-21(15-18)29(12-13-36-23)37(32,33)24-16-19(27)7-10-22(24)34-2/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,31)
InChIKeyKKIFQCQYYTYIIW-UHFFFAOYSA-N
XLogP5.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
CID 66789380
2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838
N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 39280812
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24762962
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
ethyl 2-[4-[(2-methoxy-5-methylbenzoyl)amino]phenyl]acetate
CID 23453048
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate (CID 66790192) is ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CCS3)cc1.
What is the InChIKey of ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate?
The InChIKey is KKIFQCQYYTYIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S2/c1-3-35-25(30)14-17-4-8-20(9-5-17)28-26(31)18-6-11-23-21(15-18)29(12-13-36-23)37(32,33)24-16-19(27)7-10-22(24)34-2/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,31).
What are the key properties of ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate has a molecular weight of 561.08 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 66790192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).