(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H21ClN2O4S — CID 95080696

IUPAC(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-16-7-10-19(11-8-16)31(28,29)26-15-22(30-21-12-9-18(24)13-20(21)26)23(27)25-14-17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyLHDGWAVJMAHTNS-QFIPXVFZSA-N
MW456.95 g/mol
LogP3.92
Rot. Bonds5

About (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080696) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080696
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-16-7-10-19(11-8-16)31(28,29)26-15-22(30-21-12-9-18(24)13-20(21)26)23(27)25-14-17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyLHDGWAVJMAHTNS-QFIPXVFZSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598
6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133210569
6-chloro-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133236097
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080461
(2R)-4-(benzenesulfonyl)-6-chloro-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080359
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080696) is (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LHDGWAVJMAHTNS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-16-7-10-19(11-8-16)31(28,29)26-15-22(30-21-12-9-18(24)13-20(21)26)23(27)25-14-17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).