6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H24N2O4S — CID 43924699

IUPAC6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCC(C)NC(=O)C1CN(S(C)(=O)=O)c2cc(C)ccc2O1
InChIInChI=1S/C16H24N2O4S/c1-5-6-12(3)17-16(19)15-10-18(23(4,20)21)13-9-11(2)7-8-14(13)22-15/h7-9,12,15H,5-6,10H2,1-4H3,(H,17,19)
InChIKeyZSZZJFVOASEBQI-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.83
Rot. Bonds5

About 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43924699) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43924699
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCC(C)NC(=O)C1CN(S(C)(=O)=O)c2cc(C)ccc2O1
InChIInChI=1S/C16H24N2O4S/c1-5-6-12(3)17-16(19)15-10-18(23(4,20)21)13-9-11(2)7-8-14(13)22-15/h7-9,12,15H,5-6,10H2,1-4H3,(H,17,19)
InChIKeyZSZZJFVOASEBQI-UHFFFAOYSA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013599
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024595
(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006
N-tert-butyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918481
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776853
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43924699) is 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCC(C)NC(=O)C1CN(S(C)(=O)=O)c2cc(C)ccc2O1.
What is the InChIKey of 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZSZZJFVOASEBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-6-12(3)17-16(19)15-10-18(23(4,20)21)13-9-11(2)7-8-14(13)22-15/h7-9,12,15H,5-6,10H2,1-4H3,(H,17,19).
What are the key properties of 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43924699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).