ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C27H28ClFN2O7S — CID 66974017

IUPACethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC.CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccccc3F)ccc2O1
InChIInChI=1S/C25H22ClFN2O7S.C2H6/c1-3-35-25(31)22-14-29(37(32,33)23-13-16(26)9-11-21(23)34-2)19-12-15(8-10-20(19)36-22)24(30)28-18-7-5-4-6-17(18)27;1-2/h4-13,22H,3,14H2,1-2H3,(H,28,30);1-2H3
InChIKeyWMKHUKPOXOQUFF-UHFFFAOYSA-N
MW579.05 g/mol
LogP5.29
Rot. Bonds7

About ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 66974017) has the molecular formula C27H28ClFN2O7S and a molecular weight of 579.05 g/mol. Its IUPAC name is ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID66974017
Molecular FormulaC27H28ClFN2O7S
Molecular Weight579.05 g/mol
Exact Mass578.13
IUPAC Nameethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC.CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccccc3F)ccc2O1
InChIInChI=1S/C25H22ClFN2O7S.C2H6/c1-3-35-25(31)22-14-29(37(32,33)23-13-16(26)9-11-21(23)34-2)19-12-15(8-10-20(19)36-22)24(30)28-18-7-5-4-6-17(18)27;1-2/h4-13,22H,3,14H2,1-2H3,(H,28,30);1-2H3
InChIKeyWMKHUKPOXOQUFF-UHFFFAOYSA-N
XLogP5.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1482151
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838
4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096595
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 92646712
(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049312
3-amino-N-(2-fluorophenyl)-4-methoxybenzamide
CID 16789472
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
CID 66790192

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 66974017) is ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC.CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccccc3F)ccc2O1.
What is the InChIKey of ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is WMKHUKPOXOQUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O7S.C2H6/c1-3-35-25(31)22-14-29(37(32,33)23-13-16(26)9-11-21(23)34-2)19-12-15(8-10-20(19)36-22)24(30)28-18-7-5-4-6-17(18)27;1-2/h4-13,22H,3,14H2,1-2H3,(H,28,30);1-2H3.
What are the key properties of ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 579.05 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 66974017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).