(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27N3O5S — CID 100786086

IUPAC(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)Nc1cccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1
InChIInChI=1S/C26H27N3O5S/c1-2-35(32,33)28-21-12-8-11-20(17-21)26(31)29-18-24(34-23-14-7-6-13-22(23)29)25(30)27-16-15-19-9-4-3-5-10-19/h3-14,17,24,28H,2,15-16,18H2,1H3,(H,27,30)/t24-/m0/s1
InChIKeySUBOKFWPQCVVPE-DEOSSOPVSA-N
MW493.59 g/mol
LogP3.21
Rot. Bonds8

About (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100786086) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100786086
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)Nc1cccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1
InChIInChI=1S/C26H27N3O5S/c1-2-35(32,33)28-21-12-8-11-20(17-21)26(31)29-18-24(34-23-14-7-6-13-22(23)29)25(30)27-16-15-19-9-4-3-5-10-19/h3-14,17,24,28H,2,15-16,18H2,1H3,(H,27,30)/t24-/m0/s1
InChIKeySUBOKFWPQCVVPE-DEOSSOPVSA-N
XLogP3.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100786077
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
3-(ethylsulfonylamino)-N-(2-phenylethyl)benzamide
CID 36701806
4-[3-(benzylsulfamoyl)-4-methoxybenzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239394
4-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158870
4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158862
(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100771019
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159063
N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159964
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100786086) is (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1.
What is the InChIKey of (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SUBOKFWPQCVVPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-2-35(32,33)28-21-12-8-11-20(17-21)26(31)29-18-24(34-23-14-7-6-13-22(23)29)25(30)27-16-15-19-9-4-3-5-10-19/h3-14,17,24,28H,2,15-16,18H2,1H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100786086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).