(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H17ClN2O5S — CID 95080359

IUPAC(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H17ClN2O5S/c21-14-8-9-18-17(11-14)23(29(25,26)16-6-2-1-3-7-16)13-19(28-18)20(24)22-12-15-5-4-10-27-15/h1-11,19H,12-13H2,(H,22,24)/t19-/m1/s1
InChIKeyDQUAFSLAHGOHCX-LJQANCHMSA-N
MW432.89 g/mol
LogP3.21
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080359) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080359
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H17ClN2O5S/c21-14-8-9-18-17(11-14)23(29(25,26)16-6-2-1-3-7-16)13-19(28-18)20(24)22-12-15-5-4-10-27-15/h1-11,19H,12-13H2,(H,22,24)/t19-/m1/s1
InChIKeyDQUAFSLAHGOHCX-LJQANCHMSA-N
XLogP3.21
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-N-(furan-2-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394029
(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080387
4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133236011
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240502

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080359) is (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccco1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DQUAFSLAHGOHCX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c21-14-8-9-18-17(11-14)23(29(25,26)16-6-2-1-3-7-16)13-19(28-18)20(24)22-12-15-5-4-10-27-15/h1-11,19H,12-13H2,(H,22,24)/t19-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).