4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid

C12H15NO4S — CID 64987418

IUPAC4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C12H15NO4S/c1-8-6-10(12(14)15)4-5-11(8)13-18(16,17)7-9-2-3-9/h4-6,9,13H,2-3,7H2,1H3,(H,14,15)
InChIKeySVAUPEUKWJANKO-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.84
Rot. Bonds5

About 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid

4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid (PubChem CID 64987418) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
PubChem CID64987418
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C12H15NO4S/c1-8-6-10(12(14)15)4-5-11(8)13-18(16,17)7-9-2-3-9/h4-6,9,13H,2-3,7H2,1H3,(H,14,15)
InChIKeySVAUPEUKWJANKO-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
CID 64987527
4-(cyclopropylmethylsulfonylamino)-3-methylbenzenesulfonamide
CID 64987508
2-(cyclopropylmethylsulfonylamino)-5-hydroxybenzoic acid
CID 64987916
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
4-(dimethylsulfamoylamino)-3-methylbenzoic acid
CID 28787969
N-(3-amino-2,4-dimethylphenyl)-1-cyclopropylmethanesulfonamide
CID 64988981
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 104849504
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid (CID 64987418) is 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NS(=O)(=O)CC1CC1.
What is the InChIKey of 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid?
The InChIKey is SVAUPEUKWJANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-6-10(12(14)15)4-5-11(8)13-18(16,17)7-9-2-3-9/h4-6,9,13H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid?
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid is sourced from PubChem (CID 64987418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).