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

C24H28ClN3O3S2 — CID 23130892

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
SMILESC/N=c1\sc(CC2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cn1C
InChIInChI=1S/C24H28ClN3O3S2/c1-26-24-27(2)16-21(32-24)13-17-7-10-28(11-8-17)23(29)9-12-33(30,31)22-6-4-18-14-20(25)5-3-19(18)15-22/h3-6,14-17H,7-13H2,1-2H3/b26-24-
InChIKeyCNPKTTBWKVXJGD-LCUIJRPUSA-N
MW506.09 g/mol
LogP4.07
Rot. Bonds6

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 23130892) has the molecular formula C24H28ClN3O3S2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID23130892
Molecular FormulaC24H28ClN3O3S2
Molecular Weight506.09 g/mol
Exact Mass505.13
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
SMILESC/N=c1\sc(CC2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cn1C
InChIInChI=1S/C24H28ClN3O3S2/c1-26-24-27(2)16-21(32-24)13-17-7-10-28(11-8-17)23(29)9-12-33(30,31)22-6-4-18-14-20(25)5-3-19(18)15-22/h3-6,14-17H,7-13H2,1-2H3/b26-24-
InChIKeyCNPKTTBWKVXJGD-LCUIJRPUSA-N
XLogP4.07
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-5-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one (CID 23130892) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-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-5-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one is C/N=c1\sc(CC2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cn1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is CNPKTTBWKVXJGD-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H28ClN3O3S2/c1-26-24-27(2)16-21(32-24)13-17-7-10-28(11-8-17)23(29)9-12-33(30,31)22-6-4-18-14-20(25)5-3-19(18)15-22/h3-6,14-17H,7-13H2,1-2H3/b26-24-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 506.09 g/mol, XLogP of 4.07, 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-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 23130892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).