4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid

C16H17NO5S — CID 71225781

IUPAC4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid
SMILESCOc1cc(N(C)S(C)(=O)=O)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-17(23(3,20)21)13-8-9-14(15(10-13)22-2)11-4-6-12(7-5-11)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyYWLYQIDOCTZKHY-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.46
Rot. Bonds5

About 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid

4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid (PubChem CID 71225781) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid
PubChem CID71225781
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid
SMILESCOc1cc(N(C)S(C)(=O)=O)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-17(23(3,20)21)13-8-9-14(15(10-13)22-2)11-4-6-12(7-5-11)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyYWLYQIDOCTZKHY-UHFFFAOYSA-N
XLogP2.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid
CID 11616624
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
4-[(5-methoxy-3-pyridinyl)sulfonyl-methylamino]benzoic acid
CID 154746143
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
2,6-dimethoxy-N-methyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094497
4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid
CID 101482383
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398
N-[3-(4-ethylpiperazine-1-carbonyl)-4-methoxyphenyl]-N-methylmethanesulfonamide
CID 30148664

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid (CID 71225781) is 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid is COc1cc(N(C)S(C)(=O)=O)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid?
The InChIKey is YWLYQIDOCTZKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-17(23(3,20)21)13-8-9-14(15(10-13)22-2)11-4-6-12(7-5-11)16(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid?
4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 71225781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).