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

C23H27ClN4O3S2 — CID 11249178

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C23H27ClN4O3S2/c1-25-23-26(2)20(16-32-23)15-27-8-10-28(11-9-27)22(29)7-12-33(30,31)21-6-4-17-13-19(24)5-3-18(17)14-21/h3-6,13-14,16H,7-12,15H2,1-2H3/b25-23-
InChIKeyZYSHOJBZNQVJEL-BZZOAKBMSA-N
MW507.08 g/mol
LogP2.93
Rot. Bonds6

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 11249178) has the molecular formula C23H27ClN4O3S2 and a molecular weight of 507.08 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID11249178
Molecular FormulaC23H27ClN4O3S2
Molecular Weight507.08 g/mol
Exact Mass506.12
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C23H27ClN4O3S2/c1-25-23-26(2)20(16-32-23)15-27-8-10-28(11-9-27)22(29)7-12-33(30,31)21-6-4-17-13-19(24)5-3-18(17)14-21/h3-6,13-14,16H,7-12,15H2,1-2H3/b25-23-
InChIKeyZYSHOJBZNQVJEL-BZZOAKBMSA-N
XLogP2.93
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 11249178) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is C/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZYSHOJBZNQVJEL-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H27ClN4O3S2/c1-25-23-26(2)20(16-32-23)15-27-8-10-28(11-9-27)22(29)7-12-33(30,31)21-6-4-17-13-19(24)5-3-18(17)14-21/h3-6,13-14,16H,7-12,15H2,1-2H3/b25-23-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 507.08 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 11249178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).