(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H21ClN2O4S2 — CID 93488326

IUPAC(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CSc3ccccc3)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClN2O4S2/c1-32(28,29)26-14-22(30-21-12-9-17(24)13-20(21)26)23(27)25-18-10-7-16(8-11-18)15-31-19-5-3-2-4-6-19/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyWJDDTAWZBMGRGO-QFIPXVFZSA-N
MW489.02 g/mol
LogP4.80
Rot. Bonds6

About (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93488326) has the molecular formula C23H21ClN2O4S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93488326
Molecular FormulaC23H21ClN2O4S2
Molecular Weight489.02 g/mol
Exact Mass488.06
IUPAC Name(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CSc3ccccc3)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClN2O4S2/c1-32(28,29)26-14-22(30-21-12-9-17(24)13-20(21)26)23(27)25-18-10-7-16(8-11-18)15-31-19-5-3-2-4-6-19/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyWJDDTAWZBMGRGO-QFIPXVFZSA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922490
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
(2R)-6-chloro-4-methylsulfonyl-N-naphthalen-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28568245
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925077
6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907847
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93488326) is (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CSc3ccccc3)cc2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WJDDTAWZBMGRGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClN2O4S2/c1-32(28,29)26-14-22(30-21-12-9-17(24)13-20(21)26)23(27)25-18-10-7-16(8-11-18)15-31-19-5-3-2-4-6-19/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93488326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).