3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one

C24H29ClN3O4S2+ — CID 23130855

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(CO)n1C
InChIInChI=1S/C24H29ClN3O4S2/c1-26-24-27(2)21(16-29)23(33-24)28(11-4-3-5-12-28)22(30)10-13-34(31,32)20-9-7-17-14-19(25)8-6-18(17)15-20/h6-9,14-15,29H,3-5,10-13,16H2,1-2H3/q+1/b26-24+
InChIKeyPEFFZGXZYIBDOI-SHHOIMCASA-N
MW523.10 g/mol
LogP3.80
Rot. Bonds6

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23130855) has the molecular formula C24H29ClN3O4S2+ and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one
PubChem CID23130855
Molecular FormulaC24H29ClN3O4S2+
Molecular Weight523.10 g/mol
Exact Mass522.13
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(CO)n1C
InChIInChI=1S/C24H29ClN3O4S2/c1-26-24-27(2)21(16-29)23(33-24)28(11-4-3-5-12-28)22(30)10-13-34(31,32)20-9-7-17-14-19(25)8-6-18(17)15-20/h6-9,14-15,29H,3-5,10-13,16H2,1-2H3/q+1/b26-24+
InChIKeyPEFFZGXZYIBDOI-SHHOIMCASA-N
XLogP3.80
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.10
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one (CID 23130855) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one is C/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(CO)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one?
The InChIKey is PEFFZGXZYIBDOI-SHHOIMCASA-N. The full InChI is InChI=1S/C24H29ClN3O4S2/c1-26-24-27(2)21(16-29)23(33-24)28(11-4-3-5-12-28)22(30)10-13-34(31,32)20-9-7-17-14-19(25)8-6-18(17)15-20/h6-9,14-15,29H,3-5,10-13,16H2,1-2H3/q+1/b26-24+.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 523.10 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23130855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).