1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine

C14H22ClNO2S2 — CID 103504222

IUPAC1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine
SMILESCc1sc(CCl)cc1S(=O)(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C14H22ClNO2S2/c1-10(2)12-4-6-16(7-5-12)20(17,18)14-8-13(9-15)19-11(14)3/h8,10,12H,4-7,9H2,1-3H3
InChIKeyWWTPZJFGCJVPEE-UHFFFAOYSA-N
MW335.92 g/mol
LogP3.85
Rot. Bonds4

About 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine

1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine (PubChem CID 103504222) has the molecular formula C14H22ClNO2S2 and a molecular weight of 335.92 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine
PubChem CID103504222
Molecular FormulaC14H22ClNO2S2
Molecular Weight335.92 g/mol
Exact Mass335.08
IUPAC Name1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine
SMILESCc1sc(CCl)cc1S(=O)(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C14H22ClNO2S2/c1-10(2)12-4-6-16(7-5-12)20(17,18)14-8-13(9-15)19-11(14)3/h8,10,12H,4-7,9H2,1-3H3
InChIKeyWWTPZJFGCJVPEE-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919131
5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
CID 112667165
N-methyl-1-[3-methyl-5-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 103504278
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-amine
CID 43556372
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130
1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-methylpiperidin-4-amine
CID 119979998
4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82746154
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505048
4-methyl-5-(4-propan-2-ylpiperidin-1-yl)sulfonyl-3H-1,3-thiazol-2-one
CID 103501139
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505020
3,5-dichloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103504991

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine?
The IUPAC name of 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine (CID 103504222) is 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine is Cc1sc(CCl)cc1S(=O)(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine?
The InChIKey is WWTPZJFGCJVPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S2/c1-10(2)12-4-6-16(7-5-12)20(17,18)14-8-13(9-15)19-11(14)3/h8,10,12H,4-7,9H2,1-3H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine?
1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine has a molecular weight of 335.92 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 103504222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).