4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid

C24H31NO5S — CID 22671993

IUPAC4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
SMILESCCCS(=O)(=O)N(CC1CCCC1)c1ccc(C)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H31NO5S/c1-3-14-31(28,29)25(16-19-6-4-5-7-19)22-13-8-18(2)15-23(22)30-17-20-9-11-21(12-10-20)24(26)27/h8-13,15,19H,3-7,14,16-17H2,1-2H3,(H,26,27)
InChIKeyLBRCXBVRPKLWGM-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.01
Rot. Bonds10

About 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid

4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid (PubChem CID 22671993) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
PubChem CID22671993
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
SMILESCCCS(=O)(=O)N(CC1CCCC1)c1ccc(C)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H31NO5S/c1-3-14-31(28,29)25(16-19-6-4-5-7-19)22-13-8-18(2)15-23(22)30-17-20-9-11-21(12-10-20)24(26)27/h8-13,15,19H,3-7,14,16-17H2,1-2H3,(H,26,27)
InChIKeyLBRCXBVRPKLWGM-UHFFFAOYSA-N
XLogP5.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 22672107
4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22672093
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
1-cyclopentyl-N-(4-methyl-2-phenylmethoxyphenyl)-N-propan-2-ylmethanesulfonamide
CID 141001978
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671965
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
CID 23226388
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
CID 24772126
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid (CID 22671993) is 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid is CCCS(=O)(=O)N(CC1CCCC1)c1ccc(C)cc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is LBRCXBVRPKLWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-3-14-31(28,29)25(16-19-6-4-5-7-19)22-13-8-18(2)15-23(22)30-17-20-9-11-21(12-10-20)24(26)27/h8-13,15,19H,3-7,14,16-17H2,1-2H3,(H,26,27).
What are the key properties of 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid?
4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 445.58 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 22671993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).