(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol

C16H23NO4S — CID 122645074

IUPAC(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
SMILESCc1ccc2c(c1)N(S(=O)(=O)C1CCCCC1)CC(CO)O2
InChIInChI=1S/C16H23NO4S/c1-12-7-8-16-15(9-12)17(10-13(11-18)21-16)22(19,20)14-5-3-2-4-6-14/h7-9,13-14,18H,2-6,10-11H2,1H3
InChIKeyNQERQLLOCSMZPN-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.22
Rot. Bonds3

About (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol

(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol (PubChem CID 122645074) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol.

Molecular Properties

Compound Name(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
PubChem CID122645074
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
SMILESCc1ccc2c(c1)N(S(=O)(=O)C1CCCCC1)CC(CO)O2
InChIInChI=1S/C16H23NO4S/c1-12-7-8-16-15(9-12)17(10-13(11-18)21-16)22(19,20)14-5-3-2-4-6-14/h7-9,13-14,18H,2-6,10-11H2,1H3
InChIKeyNQERQLLOCSMZPN-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 88501926
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051830
(2S)-N-cyclopentyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081275
(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006
[(2R)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081238
[(2S)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081239
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 171370263
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
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024595

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
The IUPAC name of (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol (CID 122645074) is (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol.
What is the SMILES notation for (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
The canonical SMILES for (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol is Cc1ccc2c(c1)N(S(=O)(=O)C1CCCCC1)CC(CO)O2.
What is the InChIKey of (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
The InChIKey is NQERQLLOCSMZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-7-8-16-15(9-12)17(10-13(11-18)21-16)22(19,20)14-5-3-2-4-6-14/h7-9,13-14,18H,2-6,10-11H2,1H3.
What are the key properties of (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol?
(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol has a molecular weight of 325.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol is sourced from PubChem (CID 122645074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).