6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid

C16H20BrN3O4S — CID 99784461

IUPAC6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid
SMILESCCc1nn(C)c(CC)c1S(=O)(=O)Nc1c(C)ccc(Br)c1C(=O)O
InChIInChI=1S/C16H20BrN3O4S/c1-5-11-15(12(6-2)20(4)18-11)25(23,24)19-14-9(3)7-8-10(17)13(14)16(21)22/h7-8,19H,5-6H2,1-4H3,(H,21,22)
InChIKeyFKIAGKOKPPRNNU-UHFFFAOYSA-N
MW430.32 g/mol
LogP3.11
Rot. Bonds6

About 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid

6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid (PubChem CID 99784461) has the molecular formula C16H20BrN3O4S and a molecular weight of 430.32 g/mol. Its IUPAC name is 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid
PubChem CID99784461
Molecular FormulaC16H20BrN3O4S
Molecular Weight430.32 g/mol
Exact Mass429.04
IUPAC Name6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid
SMILESCCc1nn(C)c(CC)c1S(=O)(=O)Nc1c(C)ccc(Br)c1C(=O)O
InChIInChI=1S/C16H20BrN3O4S/c1-5-11-15(12(6-2)20(4)18-11)25(23,24)19-14-9(3)7-8-10(17)13(14)16(21)22/h7-8,19H,5-6H2,1-4H3,(H,21,22)
InChIKeyFKIAGKOKPPRNNU-UHFFFAOYSA-N
XLogP3.11
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-cyano-2-pyridinyl)-3,5-diethyl-1-methylpyrazole-4-sulfonamide
CID 84592671
N-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonyl-3-methyloxetane-3-carboxamide
CID 154789620
3,5-diethyl-N-(2-hydroxypropyl)-N,1-dimethylpyrazole-4-sulfonamide
CID 75454035
2-amino-6-bromo-3-methylbenzoic acid
CID 43629002
3,5-diethyl-1,4-dimethylpyrazole
CID 44720131
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
3-ethyl-5-methoxy-1-methylpyrazole-4-carboxylic acid
CID 83619629
4-bromo-N-(3-butyl-1,5-dimethylpyrazol-4-yl)benzenesulfonamide
CID 58561364
3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid
CID 23161484
ethane;5-ethyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 170618736
4-(3,5-diethyl-1-methylpyrazol-4-yl)-2-methylaniline
CID 82702746
3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 107430889

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid (CID 99784461) is 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid is CCc1nn(C)c(CC)c1S(=O)(=O)Nc1c(C)ccc(Br)c1C(=O)O.
What is the InChIKey of 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid?
The InChIKey is FKIAGKOKPPRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4S/c1-5-11-15(12(6-2)20(4)18-11)25(23,24)19-14-9(3)7-8-10(17)13(14)16(21)22/h7-8,19H,5-6H2,1-4H3,(H,21,22).
What are the key properties of 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid?
6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid has a molecular weight of 430.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 99784461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).