(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H16Cl2N2O4S — CID 28635302

IUPAC(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2Cl)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16Cl2N2O4S/c1-26(23,24)21-10-16(25-15-7-6-12(18)8-14(15)21)17(22)20-9-11-4-2-3-5-13(11)19/h2-8,16H,9-10H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyVJVIEFFEWDYTII-MRXNPFEDSA-N
MW415.30 g/mol
LogP2.84
Rot. Bonds4

About (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 28635302) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID28635302
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2Cl)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16Cl2N2O4S/c1-26(23,24)21-10-16(25-15-7-6-12(18)8-14(15)21)17(22)20-9-11-4-2-3-5-13(11)19/h2-8,16H,9-10H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyVJVIEFFEWDYTII-MRXNPFEDSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-4-methylsulfonyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072478
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014
6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921930
(2R)-6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491583
(2S)-6-chloro-4-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490016
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378882
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887
(2S)-6-chloro-4-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28572068
(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490125

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 28635302) is (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2Cl)Oc2ccc(Cl)cc21.
What is the InChIKey of (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VJVIEFFEWDYTII-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-26(23,24)21-10-16(25-15-7-6-12(18)8-14(15)21)17(22)20-9-11-4-2-3-5-13(11)19/h2-8,16H,9-10H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 28635302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).