(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27N3O4S — CID 125075210

IUPAC(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C26H27N3O4S/c1-19-9-14-24-23(17-19)29(34(31,32)22-7-3-2-4-8-22)18-25(33-24)26(30)27-20-10-12-21(13-11-20)28-15-5-6-16-28/h2-4,7-14,17,25H,5-6,15-16,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyZHPQCLUAXZSULW-RUZDIDTESA-N
MW477.59 g/mol
LogP4.19
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125075210) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125075210
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C26H27N3O4S/c1-19-9-14-24-23(17-19)29(34(31,32)22-7-3-2-4-8-22)18-25(33-24)26(30)27-20-10-12-21(13-11-20)28-15-5-6-16-28/h2-4,7-14,17,25H,5-6,15-16,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyZHPQCLUAXZSULW-RUZDIDTESA-N
XLogP4.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072950
(2R)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072418
(2S)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505795
(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100514502
(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074259
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284724
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505828
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080521
4-(benzenesulfonyl)-7-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235953

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125075210) is (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZHPQCLUAXZSULW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-19-9-14-24-23(17-19)29(34(31,32)22-7-3-2-4-8-22)18-25(33-24)26(30)27-20-10-12-21(13-11-20)28-15-5-6-16-28/h2-4,7-14,17,25H,5-6,15-16,18H2,1H3,(H,27,30)/t25-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.19, 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-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125075210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).