(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H20N2O5S — CID 8945665

IUPAC(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C19H20N2O5S/c1-20-19(23)17-13-21(15-9-5-6-10-16(15)26-17)18(22)11-12-27(24,25)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyDASCIDCBVLKMQJ-QGZVFWFLSA-N
MW388.45 g/mol
LogP1.39
Rot. Bonds5

About (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945665) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8945665
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C19H20N2O5S/c1-20-19(23)17-13-21(15-9-5-6-10-16(15)26-17)18(22)11-12-27(24,25)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyDASCIDCBVLKMQJ-QGZVFWFLSA-N
XLogP1.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
CID 8947217
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451
(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945483
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
(2S)-4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947227

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945665) is (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DASCIDCBVLKMQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-20-19(23)17-13-21(15-9-5-6-10-16(15)26-17)18(22)11-12-27(24,25)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).