4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine

C19H23NO4S — CID 5016545

IUPAC4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCCCOc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1
InChIInChI=1S/C19H23NO4S/c1-3-4-13-23-16-9-11-17(12-10-16)25(21,22)20-15(2)14-24-19-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyNQRRMAICFMIOAJ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.84
Rot. Bonds6

About 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine

4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 5016545) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID5016545
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCCCOc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1
InChIInChI=1S/C19H23NO4S/c1-3-4-13-23-16-9-11-17(12-10-16)25(21,22)20-15(2)14-24-19-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyNQRRMAICFMIOAJ-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[4-(3-methoxypropoxy)phenyl]sulfonylphenoxazine
CID 177377503
N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide
CID 99780415
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methyl-2,3-dihydro-1,4-benzoxazine
CID 3673325
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 42958546
1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909437
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
(2R,6R)-1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperidine
CID 40514291
disodium;nonoxybenzene;oxirane;sulfate
CID 174533942
[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 3805662
2-methyl-1-(4-propoxyphenyl)sulfonylpiperazine
CID 62672257
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
CID 155187509

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine (CID 5016545) is 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine is CCCCOc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is NQRRMAICFMIOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-3-4-13-23-16-9-11-17(12-10-16)25(21,22)20-15(2)14-24-19-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine?
4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 361.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 5016545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).