4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid

C15H22ClN3O4S — CID 167940802

IUPAC4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC2CN(C)CCN2C)c1Cl
InChIInChI=1S/C15H22ClN3O4S/c1-10-6-11(15(20)21)7-13(14(10)16)24(22,23)17-8-12-9-18(2)4-5-19(12)3/h6-7,12,17H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyDUOZYRMUWCSGAG-UHFFFAOYSA-N
MW375.88 g/mol
LogP0.87
Rot. Bonds5

About 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid

4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid (PubChem CID 167940802) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid
PubChem CID167940802
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Name4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC2CN(C)CCN2C)c1Cl
InChIInChI=1S/C15H22ClN3O4S/c1-10-6-11(15(20)21)7-13(14(10)16)24(22,23)17-8-12-9-18(2)4-5-19(12)3/h6-7,12,17H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyDUOZYRMUWCSGAG-UHFFFAOYSA-N
XLogP0.87
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767899
4-Chloro-3-[(isopropylamino)sulfonyl]benzoic acid
CID 974897
2-Chloro-5-(4-ethyl-piperazine-1-sulfonyl)-benzoic acid
CID 2339313
4-Chloro-3-(3-methyl-piperidine-1-sulfonyl)-benzoic acid
CID 5003866
4-Chloro-3-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid;hydrochloride
CID 16241408
4-Chloro-3-((dipropylamino)sulfonyl)benzoic acid
CID 4080766
4-Chloro-3-[(4-methyl-1-piperidinyl)sulfonyl]benzoic acid
CID 871382
3-[[2-(Tert-butylamino)-2-oxoethyl]-ethylsulfamoyl]-4-chlorobenzoic acid
CID 25549913
3-[4-[[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 69165619
2,4-Dichloro-5-[(2-ethylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3540800
Benzoic acid, 4-chloro-3-cyclohexylaminosulfonyl-
CID 623625
4-Chloro-3-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate
CID 2429373

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid (CID 167940802) is 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC2CN(C)CCN2C)c1Cl.
What is the InChIKey of 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid?
The InChIKey is DUOZYRMUWCSGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-10-6-11(15(20)21)7-13(14(10)16)24(22,23)17-8-12-9-18(2)4-5-19(12)3/h6-7,12,17H,4-5,8-9H2,1-3H3,(H,20,21).
What are the key properties of 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid?
4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid has a molecular weight of 375.88 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1,4-dimethylpiperazin-2-yl)methylsulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 167940802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).