(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C19H22N2O5S — CID 124846419

IUPAC(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCC[C@@H]1Oc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2NC1=O
InChIInChI=1S/C19H22N2O5S/c1-3-4-8-18-19(22)20-16-12-15(9-10-17(16)26-18)27(23,24)21-13-6-5-7-14(11-13)25-2/h5-7,9-12,18,21H,3-4,8H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyITHYFDHSMTXJKL-SFHVURJKSA-N
MW390.46 g/mol
LogP3.39
Rot. Bonds7

About (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 124846419) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID124846419
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCC[C@@H]1Oc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2NC1=O
InChIInChI=1S/C19H22N2O5S/c1-3-4-8-18-19(22)20-16-12-15(9-10-17(16)26-18)27(23,24)21-13-6-5-7-14(11-13)25-2/h5-7,9-12,18,21H,3-4,8H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyITHYFDHSMTXJKL-SFHVURJKSA-N
XLogP3.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
CID 129418539
2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 119055589
2-butyl-N-(furan-2-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 119055591
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-2-(2-methoxyphenyl)acetamide
CID 132766155
N-(3-methoxyphenyl)-1,3-benzoxazole-6-sulfonamide
CID 110759720
3,4-dichloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 7745694
1,4-diethyl-N-(3-methoxyphenyl)-2,3-dioxoquinoxaline-6-sulfonamide
CID 3245256
(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 7062055
4-amino-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 82843846
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 124846419) is (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCCC[C@@H]1Oc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2NC1=O.
What is the InChIKey of (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is ITHYFDHSMTXJKL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-4-8-18-19(22)20-16-12-15(9-10-17(16)26-18)27(23,24)21-13-6-5-7-14(11-13)25-2/h5-7,9-12,18,21H,3-4,8H2,1-2H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 390.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 124846419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).