2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid

C24H21ClN2O7S — CID 50991077

IUPAC2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C24H21ClN2O7S/c1-33-21-9-6-18(25)12-22(21)35(31,32)27-14-34-13-17-5-4-16(11-20(17)27)24(30)26-19-7-2-15(3-8-19)10-23(28)29/h2-9,11-12H,10,13-14H2,1H3,(H,26,30)(H,28,29)
InChIKeyXPWYEYAPRZVTOU-UHFFFAOYSA-N
MW516.96 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid

2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid (PubChem CID 50991077) has the molecular formula C24H21ClN2O7S and a molecular weight of 516.96 g/mol. Its IUPAC name is 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
PubChem CID50991077
Molecular FormulaC24H21ClN2O7S
Molecular Weight516.96 g/mol
Exact Mass516.08
IUPAC Name2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C24H21ClN2O7S/c1-33-21-9-6-18(25)12-22(21)35(31,32)27-14-34-13-17-5-4-16(11-20(17)27)24(30)26-19-7-2-15(3-8-19)10-23(28)29/h2-9,11-12H,10,13-14H2,1H3,(H,26,30)(H,28,29)
InChIKeyXPWYEYAPRZVTOU-UHFFFAOYSA-N
XLogP3.91
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.96
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

4-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050815
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole-6-carbonyl]-amino}-benzoic acid
CID 15984085
2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]phenyl]acetic acid
CID 24825719
5-chloro-2-methoxy-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155533716
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}-2-fluoro-benzoic acid
CID 16050715
4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]benzoic acid
CID 16050810
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050908
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050910
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050911
2-Chloro-4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050912
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]benzoic acid
CID 16051012
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]-2-fluorobenzoic acid
CID 16051013

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid (CID 50991077) is 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21.
What is the InChIKey of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
The InChIKey is XPWYEYAPRZVTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O7S/c1-33-21-9-6-18(25)12-22(21)35(31,32)27-14-34-13-17-5-4-16(11-20(17)27)24(30)26-19-7-2-15(3-8-19)10-23(28)29/h2-9,11-12H,10,13-14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid has a molecular weight of 516.96 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 50991077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).