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

C20H21ClN2O4S — CID 95080309

IUPAC(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H21ClN2O4S/c21-14-10-11-18-17(12-14)23(28(25,26)16-8-2-1-3-9-16)13-19(27-18)20(24)22-15-6-4-5-7-15/h1-3,8-12,15,19H,4-7,13H2,(H,22,24)/t19-/m1/s1
InChIKeyVXOXIFXUIAVSJP-LJQANCHMSA-N
MW420.92 g/mol
LogP3.36
Rot. Bonds4

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

(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080309) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080309
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H21ClN2O4S/c21-14-10-11-18-17(12-14)23(28(25,26)16-8-2-1-3-9-16)13-19(27-18)20(24)22-15-6-4-5-7-15/h1-3,8-12,15,19H,4-7,13H2,(H,22,24)/t19-/m1/s1
InChIKeyVXOXIFXUIAVSJP-LJQANCHMSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080387
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080373
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598
(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080359
(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080367
4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096595
(2R)-6-chloro-N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131484

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080309) is (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VXOXIFXUIAVSJP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c21-14-10-11-18-17(12-14)23(28(25,26)16-8-2-1-3-9-16)13-19(27-18)20(24)22-15-6-4-5-7-15/h1-3,8-12,15,19H,4-7,13H2,(H,22,24)/t19-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).