N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline

C17H22ClN3O2S2 — CID 168583916

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C17H22ClN3O2S2/c1-12-4-3-5-13(2)21(12)25(22,23)16-8-6-14(7-9-16)19-10-15-11-20-17(18)24-15/h6-9,11-13,19H,3-5,10H2,1-2H3
InChIKeyWOPKCYVOSSHOGU-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.36
Rot. Bonds5

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline (PubChem CID 168583916) has the molecular formula C17H22ClN3O2S2 and a molecular weight of 399.97 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
PubChem CID168583916
Molecular FormulaC17H22ClN3O2S2
Molecular Weight399.97 g/mol
Exact Mass399.08
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C17H22ClN3O2S2/c1-12-4-3-5-13(2)21(12)25(22,23)16-8-6-14(7-9-16)19-10-15-11-20-17(18)24-15/h6-9,11-13,19H,3-5,10H2,1-2H3
InChIKeyWOPKCYVOSSHOGU-UHFFFAOYSA-N
XLogP4.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline (CID 168583916) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline is CC1CCCC(C)N1S(=O)(=O)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
The InChIKey is WOPKCYVOSSHOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S2/c1-12-4-3-5-13(2)21(12)25(22,23)16-8-6-14(7-9-16)19-10-15-11-20-17(18)24-15/h6-9,11-13,19H,3-5,10H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline has a molecular weight of 399.97 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 168583916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).