3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one

C24H29ClN3O4S2+ — CID 23130890

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one
SMILESCC(O)c1cn(C)/c(=N/[N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)s1
InChIInChI=1S/C24H29ClN3O4S2/c1-17(29)22-16-27(2)24(33-22)26-28(11-4-3-5-12-28)23(30)10-13-34(31,32)21-9-7-18-14-20(25)8-6-19(18)15-21/h6-9,14-17,29H,3-5,10-13H2,1-2H3/q+1/b26-24-
InChIKeyFYHPWWJRTDSPAP-LCUIJRPUSA-N
MW523.10 g/mol
LogP4.15
Rot. Bonds6

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23130890) 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-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one
PubChem CID23130890
Molecular FormulaC24H29ClN3O4S2+
Molecular Weight523.10 g/mol
Exact Mass522.13
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one
SMILESCC(O)c1cn(C)/c(=N/[N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)s1
InChIInChI=1S/C24H29ClN3O4S2/c1-17(29)22-16-27(2)24(33-22)26-28(11-4-3-5-12-28)23(30)10-13-34(31,32)21-9-7-18-14-20(25)8-6-19(18)15-21/h6-9,14-17,29H,3-5,10-13H2,1-2H3/q+1/b26-24-
InChIKeyFYHPWWJRTDSPAP-LCUIJRPUSA-N
XLogP4.15
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 ≤ 54.15
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-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one (CID 23130890) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one is CC(O)c1cn(C)/c(=N/[N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)s1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one?
The InChIKey is FYHPWWJRTDSPAP-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H29ClN3O4S2/c1-17(29)22-16-27(2)24(33-22)26-28(11-4-3-5-12-28)23(30)10-13-34(31,32)21-9-7-18-14-20(25)8-6-19(18)15-21/h6-9,14-17,29H,3-5,10-13H2,1-2H3/q+1/b26-24-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 523.10 g/mol, XLogP of 4.15, 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-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23130890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).