3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid

C18H21NO4S — CID 54152710

IUPAC3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid
SMILESCCCc1ccc2c(c1)N(CCCS(=O)(=O)O)c1ccccc1O2
InChIInChI=1S/C18H21NO4S/c1-2-6-14-9-10-18-16(13-14)19(11-5-12-24(20,21)22)15-7-3-4-8-17(15)23-18/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,20,21,22)
InChIKeyOIVYIVXCVLLGFI-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.16
Rot. Bonds6

About 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid

3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid (PubChem CID 54152710) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid
PubChem CID54152710
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid
SMILESCCCc1ccc2c(c1)N(CCCS(=O)(=O)O)c1ccccc1O2
InChIInChI=1S/C18H21NO4S/c1-2-6-14-9-10-18-16(13-14)19(11-5-12-24(20,21)22)15-7-3-4-8-17(15)23-18/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,20,21,22)
InChIKeyOIVYIVXCVLLGFI-UHFFFAOYSA-N
XLogP4.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethyl-N-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22550857
(E)-1-(2-methoxyphenyl)-4-(styrylsulfonyl)piperazine
CID 1417541
4-(4-Methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzoxazine
CID 3763605
methyl 4-[(3-phenyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)sulfonyl]phenyl ether
CID 3815368
N-(4-methoxybenzyl)-4,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 16018585
N-(3-ethylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518934
N-allyl-4,6-dimethyl-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22550784
3-(tert-butyl)-4-[(4-methoxyphenyl)sulfonyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 3563807
3-(tert-butyl)-6-methyl-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 3848278
3-(tert-butyl)-4-[(4-fluorophenyl)sulfonyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 4313744
N-(2-methoxy-5-methylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518945
N-ethyl-4,6-dimethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550814

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid (CID 54152710) is 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid is CCCc1ccc2c(c1)N(CCCS(=O)(=O)O)c1ccccc1O2.
What is the InChIKey of 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid?
The InChIKey is OIVYIVXCVLLGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-6-14-9-10-18-16(13-14)19(11-5-12-24(20,21)22)15-7-3-4-8-17(15)23-18/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,20,21,22).
What are the key properties of 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid?
3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid has a molecular weight of 347.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54152710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).