(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine

C25H26F3N3O7S2 — CID 138627600

IUPAC(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNS(=O)(=O)N(C)CCO)Oc3ccc(-c4cc(F)ccc4F)cc32)ccc1F
InChIInChI=1S/C25H26F3N3O7S2/c1-30(9-10-32)40(35,36)29-14-18-15-31(39(33,34)19-5-7-22(28)25(13-19)37-2)23-11-16(3-8-24(23)38-18)20-12-17(26)4-6-21(20)27/h3-8,11-13,18,29,32H,9-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeySDRQTPAQOPUQQL-SFHVURJKSA-N
MW601.63 g/mol
LogP2.49
Rot. Bonds10

About (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine

(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 138627600) has the molecular formula C25H26F3N3O7S2 and a molecular weight of 601.63 g/mol. Its IUPAC name is (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID138627600
Molecular FormulaC25H26F3N3O7S2
Molecular Weight601.63 g/mol
Exact Mass601.12
IUPAC Name(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNS(=O)(=O)N(C)CCO)Oc3ccc(-c4cc(F)ccc4F)cc32)ccc1F
InChIInChI=1S/C25H26F3N3O7S2/c1-30(9-10-32)40(35,36)29-14-18-15-31(39(33,34)19-5-7-22(28)25(13-19)37-2)23-11-16(3-8-24(23)38-18)20-12-17(26)4-6-21(20)27/h3-8,11-13,18,29,32H,9-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeySDRQTPAQOPUQQL-SFHVURJKSA-N
XLogP2.49
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 166991537
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
CID 138596604
N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide
CID 163587496
3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278558
1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one
CID 159173354
1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
CID 147242970
4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid
CID 138596491
2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 122614774
4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile
CID 138627647
1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
CID 161270223
(2S)-2-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid
CID 131990505
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633236

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine (CID 138627600) is (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine is COc1cc(S(=O)(=O)N2C[C@H](CNS(=O)(=O)N(C)CCO)Oc3ccc(-c4cc(F)ccc4F)cc32)ccc1F.
What is the InChIKey of (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is SDRQTPAQOPUQQL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26F3N3O7S2/c1-30(9-10-32)40(35,36)29-14-18-15-31(39(33,34)19-5-7-22(28)25(13-19)37-2)23-11-16(3-8-24(23)38-18)20-12-17(26)4-6-21(20)27/h3-8,11-13,18,29,32H,9-10,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine?
(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 601.63 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 138627600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).