3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid

C12H17N3O4S — CID 61254687

IUPAC3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)N1CCNCC1
InChIInChI=1S/C12H17N3O4S/c1-9-8-10(12(16)17)2-3-11(9)14-20(18,19)15-6-4-13-5-7-15/h2-3,8,13-14H,4-7H2,1H3,(H,16,17)
InChIKeyREJANRSRYVNWRX-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.26
Rot. Bonds4

About 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid

3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid (PubChem CID 61254687) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
PubChem CID61254687
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)N1CCNCC1
InChIInChI=1S/C12H17N3O4S/c1-9-8-10(12(16)17)2-3-11(9)14-20(18,19)15-6-4-13-5-7-15/h2-3,8,13-14H,4-7H2,1H3,(H,16,17)
InChIKeyREJANRSRYVNWRX-UHFFFAOYSA-N
XLogP0.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)piperazine-1-sulfonamide
CID 28775571
N-[4-methyl-3-(piperazin-1-ylsulfonylamino)phenyl]acetamide
CID 61251789
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
2-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61251958
4-(dimethylsulfamoylamino)-3-methylbenzoic acid
CID 28787969
N-(4-methyl-3-pyridinyl)piperazine-1-sulfonamide
CID 55203430
N-methyl-4-(piperazin-1-ylsulfonylamino)benzamide
CID 61253139
3-hydroxy-4-(morpholin-4-ylsulfonylamino)benzoic acid
CID 60827859
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid (CID 61254687) is 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NS(=O)(=O)N1CCNCC1.
What is the InChIKey of 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid?
The InChIKey is REJANRSRYVNWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-8-10(12(16)17)2-3-11(9)14-20(18,19)15-6-4-13-5-7-15/h2-3,8,13-14H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid?
3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 61254687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).