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

C14H19ClN2O4S — CID 30378882

IUPAC(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C14H19ClN2O4S/c1-9(2)7-16-14(18)13-8-17(22(3,19)20)11-6-10(15)4-5-12(11)21-13/h4-6,9,13H,7-8H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyVRLQWTXSRKHSRX-ZDUSSCGKSA-N
MW346.84 g/mol
LogP1.64
Rot. Bonds4

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

(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 30378882) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID30378882
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C14H19ClN2O4S/c1-9(2)7-16-14(18)13-8-17(22(3,19)20)11-6-10(15)4-5-12(11)21-13/h4-6,9,13H,7-8H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyVRLQWTXSRKHSRX-ZDUSSCGKSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2S)-6-chloro-4-methylsulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490125
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
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
6-chloro-4-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284716
(2R)-N-tert-butyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28631176
(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885421
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 30378882) is (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VRLQWTXSRKHSRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-9(2)7-16-14(18)13-8-17(22(3,19)20)11-6-10(15)4-5-12(11)21-13/h4-6,9,13H,7-8H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 30378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).