3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide

C18H23ClN2O2S2 — CID 90522756

IUPAC3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCCN1CCC(c2cccs2)CC1
InChIInChI=1S/C18H23ClN2O2S2/c1-14-16(19)4-2-6-18(14)25(22,23)20-9-12-21-10-7-15(8-11-21)17-5-3-13-24-17/h2-6,13,15,20H,7-12H2,1H3
InChIKeyCMIIJQIKDATBAD-UHFFFAOYSA-N
MW398.98 g/mol
LogP3.87
Rot. Bonds6

About 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide

3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 90522756) has the molecular formula C18H23ClN2O2S2 and a molecular weight of 398.98 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
PubChem CID90522756
Molecular FormulaC18H23ClN2O2S2
Molecular Weight398.98 g/mol
Exact Mass398.09
IUPAC Name3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCCN1CCC(c2cccs2)CC1
InChIInChI=1S/C18H23ClN2O2S2/c1-14-16(19)4-2-6-18(14)25(22,23)20-9-12-21-10-7-15(8-11-21)17-5-3-13-24-17/h2-6,13,15,20H,7-12H2,1H3
InChIKeyCMIIJQIKDATBAD-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide (CID 90522756) is 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCCN1CCC(c2cccs2)CC1.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is CMIIJQIKDATBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2S2/c1-14-16(19)4-2-6-18(14)25(22,23)20-9-12-21-10-7-15(8-11-21)17-5-3-13-24-17/h2-6,13,15,20H,7-12H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 398.98 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90522756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).