4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid

C25H35NO5S — CID 22672093

IUPAC4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
SMILESCCCCCCCS(=O)(=O)N(c1ccc(C)cc1OCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C25H35NO5S/c1-5-6-7-8-9-16-32(29,30)26(19(2)3)23-15-10-20(4)17-24(23)31-18-21-11-13-22(14-12-21)25(27)28/h10-15,17,19H,5-9,16,18H2,1-4H3,(H,27,28)
InChIKeyBYMRGFOEUQGLJI-UHFFFAOYSA-N
MW461.62 g/mol
LogP5.79
Rot. Bonds13

About 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid

4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid (PubChem CID 22672093) has the molecular formula C25H35NO5S and a molecular weight of 461.62 g/mol. Its IUPAC name is 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
PubChem CID22672093
Molecular FormulaC25H35NO5S
Molecular Weight461.62 g/mol
Exact Mass461.22
IUPAC Name4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
SMILESCCCCCCCS(=O)(=O)N(c1ccc(C)cc1OCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C25H35NO5S/c1-5-6-7-8-9-16-32(29,30)26(19(2)3)23-15-10-20(4)17-24(23)31-18-21-11-13-22(14-12-21)25(27)28/h10-15,17,19H,5-9,16,18H2,1-4H3,(H,27,28)
InChIKeyBYMRGFOEUQGLJI-UHFFFAOYSA-N
XLogP5.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 22672107
4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671993
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
1-cyclopentyl-N-(4-methyl-2-phenylmethoxyphenyl)-N-propan-2-ylmethanesulfonamide
CID 141001978
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671965
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
CID 23226388
4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 23106348
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid (CID 22672093) is 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid is CCCCCCCS(=O)(=O)N(c1ccc(C)cc1OCc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is BYMRGFOEUQGLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5S/c1-5-6-7-8-9-16-32(29,30)26(19(2)3)23-15-10-20(4)17-24(23)31-18-21-11-13-22(14-12-21)25(27)28/h10-15,17,19H,5-9,16,18H2,1-4H3,(H,27,28).
What are the key properties of 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid?
4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 461.62 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).