(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide

C19H21N3O6S — CID 9145369

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
InChIInChI=1S/C19H21N3O6S/c1-11(22-29(25,26)15-7-5-14(27-3)6-8-15)18(23)20-13-4-9-17-16(10-13)21-19(24)12(2)28-17/h4-12,22H,1-3H3,(H,20,23)(H,21,24)/t11-,12-/m0/s1
InChIKeyBLEYKCSPYMYGQV-RYUDHWBXSA-N
MW419.46 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide (PubChem CID 9145369) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
PubChem CID9145369
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
InChIInChI=1S/C19H21N3O6S/c1-11(22-29(25,26)15-7-5-14(27-3)6-8-15)18(23)20-13-4-9-17-16(10-13)21-19(24)12(2)28-17/h4-12,22H,1-3H3,(H,20,23)(H,21,24)/t11-,12-/m0/s1
InChIKeyBLEYKCSPYMYGQV-RYUDHWBXSA-N
XLogP1.72
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
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CID 3918637
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978
2-(benzenesulfonamido)-N-(4-methoxyphenyl)propanamide
CID 3923761
2-[(4-methoxyphenyl)sulfonylamino]-N-phenylpropanamide
CID 2980013
5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide
CID 25390529
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(3-methylphenoxy)propanamide
CID 18093093
N-[2-methoxy-5-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]phenyl]acetamide
CID 8844751
3-methoxy-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide (CID 9145369) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The InChIKey is BLEYKCSPYMYGQV-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-11(22-29(25,26)15-7-5-14(27-3)6-8-15)18(23)20-13-4-9-17-16(10-13)21-19(24)12(2)28-17/h4-12,22H,1-3H3,(H,20,23)(H,21,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide has a molecular weight of 419.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide is sourced from PubChem (CID 9145369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).