4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide

C22H25F3N2O6S — CID 174632356

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=S(=O)(Nc1ccccc1CN1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S.C9H8O4/c14-13(15,16)21(19,20)17-12-7-3-2-6-11(12)10-18-8-4-1-5-9-18;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-3,6-7,17H,1,4-5,8-10H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySXIPWHFYNDKUEN-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.33
Rot. Bonds6

About 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide

4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide (PubChem CID 174632356) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide
PubChem CID174632356
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=S(=O)(Nc1ccccc1CN1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S.C9H8O4/c14-13(15,16)21(19,20)17-12-7-3-2-6-11(12)10-18-8-4-1-5-9-18;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-3,6-7,17H,1,4-5,8-10H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySXIPWHFYNDKUEN-UHFFFAOYSA-N
XLogP4.33
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
(3,4-dimethylphenyl)-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 24725201
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide
CID 63666626
2,6-dimethyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-4-carboxamide
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CID 146054284
4,4,4-trifluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131911207
1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid
CID 174558531
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935231
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide (CID 174632356) is 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide is Cc1ccc(C(=O)O)cc1C(=O)O.O=S(=O)(Nc1ccccc1CN1CCCCC1)C(F)(F)F.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide?
The InChIKey is SXIPWHFYNDKUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S.C9H8O4/c14-13(15,16)21(19,20)17-12-7-3-2-6-11(12)10-18-8-4-1-5-9-18;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-3,6-7,17H,1,4-5,8-10H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide?
4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide has a molecular weight of 502.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 174632356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).