5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid

C19H22BrNO5S — CID 23506748

IUPAC5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C19H22BrNO5S/c1-4-5-10-26-15-6-8-16(9-7-15)27(24,25)21(3)18-13(2)11-14(20)12-17(18)19(22)23/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyDKCYPRUEJQLSRA-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.46
Rot. Bonds8

About 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid

5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid (PubChem CID 23506748) has the molecular formula C19H22BrNO5S and a molecular weight of 456.36 g/mol. Its IUPAC name is 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
PubChem CID23506748
Molecular FormulaC19H22BrNO5S
Molecular Weight456.36 g/mol
Exact Mass455.04
IUPAC Name5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C19H22BrNO5S/c1-4-5-10-26-15-6-8-16(9-7-15)27(24,25)21(3)18-13(2)11-14(20)12-17(18)19(22)23/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyDKCYPRUEJQLSRA-UHFFFAOYSA-N
XLogP4.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.46
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

methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 101161784
5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide
CID 23506744
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate
CID 11365683
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
5-bromo-N-hydroxy-3-[3-(hydroxyamino)-3-oxopropyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 21310813
2,5-didodecoxybenzoic acid
CID 168826367

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid (CID 23506748) is 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid is CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
The InChIKey is DKCYPRUEJQLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5S/c1-4-5-10-26-15-6-8-16(9-7-15)27(24,25)21(3)18-13(2)11-14(20)12-17(18)19(22)23/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid?
5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid has a molecular weight of 456.36 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 23506748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).