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

C25H31ClN3O3S2+ — CID 23131077

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1\scc(C)n1CC[N+]1(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCCC1
InChIInChI=1S/C25H31ClN3O3S2/c1-19-18-33-25(27-2)28(19)11-14-29(12-4-3-5-13-29)24(30)10-15-34(31,32)23-9-7-20-16-22(26)8-6-21(20)17-23/h6-9,16-18H,3-5,10-15H2,1-2H3/q+1/b27-25-
InChIKeyXJALGOACKVCRER-RFBIWTDZSA-N
MW521.13 g/mol
LogP4.59
Rot. Bonds7

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23131077) has the molecular formula C25H31ClN3O3S2+ and a molecular weight of 521.13 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one
PubChem CID23131077
Molecular FormulaC25H31ClN3O3S2+
Molecular Weight521.13 g/mol
Exact Mass520.15
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1\scc(C)n1CC[N+]1(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCCC1
InChIInChI=1S/C25H31ClN3O3S2/c1-19-18-33-25(27-2)28(19)11-14-29(12-4-3-5-13-29)24(30)10-15-34(31,32)23-9-7-20-16-22(26)8-6-21(20)17-23/h6-9,16-18H,3-5,10-15H2,1-2H3/q+1/b27-25-
InChIKeyXJALGOACKVCRER-RFBIWTDZSA-N
XLogP4.59
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.13
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one (CID 23131077) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one is C/N=c1\scc(C)n1CC[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-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one?
The InChIKey is XJALGOACKVCRER-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H31ClN3O3S2/c1-19-18-33-25(27-2)28(19)11-14-29(12-4-3-5-13-29)24(30)10-15-34(31,32)23-9-7-20-16-22(26)8-6-21(20)17-23/h6-9,16-18H,3-5,10-15H2,1-2H3/q+1/b27-25-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[2-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 521.13 g/mol, XLogP of 4.59, 7 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-(4-methyl-2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23131077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).