(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C13H15ClN2O4S — CID 93490125

IUPAC(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C13H15ClN2O4S/c1-3-6-15-13(17)12-8-16(21(2,18)19)10-7-9(14)4-5-11(10)20-12/h3-5,7,12H,1,6,8H2,2H3,(H,15,17)/t12-/m0/s1
InChIKeyRZFRHONYERNRAV-LBPRGKRZSA-N
MW330.79 g/mol
LogP1.17
Rot. Bonds4

About (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93490125) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93490125
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C13H15ClN2O4S/c1-3-6-15-13(17)12-8-16(21(2,18)19)10-7-9(14)4-5-11(10)20-12/h3-5,7,12H,1,6,8H2,2H3,(H,15,17)/t12-/m0/s1
InChIKeyRZFRHONYERNRAV-LBPRGKRZSA-N
XLogP1.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(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
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491583
6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921930
(2R)-N-tert-butyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28631176
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93490125) is (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RZFRHONYERNRAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-3-6-15-13(17)12-8-16(21(2,18)19)10-7-9(14)4-5-11(10)20-12/h3-5,7,12H,1,6,8H2,2H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 330.79 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93490125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).