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

C23H27ClN3O3S2+ — CID 23130860

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1\sccn1C[N+]1(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCCC1
InChIInChI=1S/C23H27ClN3O3S2/c1-25-23-26(10-13-31-23)17-27(11-3-2-4-12-27)22(28)9-14-32(29,30)21-8-6-18-15-20(24)7-5-19(18)16-21/h5-8,10,13,15-16H,2-4,9,11-12,14,17H2,1H3/q+1/b25-23-
InChIKeyUBGKQBBCEGQBAL-BZZOAKBMSA-N
MW493.07 g/mol
LogP4.24
Rot. Bonds6

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23130860) has the molecular formula C23H27ClN3O3S2+ and a molecular weight of 493.07 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one
PubChem CID23130860
Molecular FormulaC23H27ClN3O3S2+
Molecular Weight493.07 g/mol
Exact Mass492.12
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1\sccn1C[N+]1(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCCC1
InChIInChI=1S/C23H27ClN3O3S2/c1-25-23-26(10-13-31-23)17-27(11-3-2-4-12-27)22(28)9-14-32(29,30)21-8-6-18-15-20(24)7-5-19(18)16-21/h5-8,10,13,15-16H,2-4,9,11-12,14,17H2,1H3/q+1/b25-23-
InChIKeyUBGKQBBCEGQBAL-BZZOAKBMSA-N
XLogP4.24
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one (CID 23130860) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one is C/N=c1\sccn1C[N+]1(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCCC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one?
The InChIKey is UBGKQBBCEGQBAL-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H27ClN3O3S2/c1-25-23-26(10-13-31-23)17-27(11-3-2-4-12-27)22(28)9-14-32(29,30)21-8-6-18-15-20(24)7-5-19(18)16-21/h5-8,10,13,15-16H,2-4,9,11-12,14,17H2,1H3/q+1/b25-23-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 493.07 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23130860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).