2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide

C16H22ClF3N2O2S — CID 3492130

IUPAC2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCCCN1CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H22ClF3N2O2S/c1-12-5-2-3-9-22(12)10-4-8-21-25(23,24)15-11-13(16(18,19)20)6-7-14(15)17/h6-7,11-12,21H,2-5,8-10H2,1H3
InChIKeyANDGKOHZLASYQY-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.90
Rot. Bonds6

About 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 3492130) has the molecular formula C16H22ClF3N2O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID3492130
Molecular FormulaC16H22ClF3N2O2S
Molecular Weight398.88 g/mol
Exact Mass398.10
IUPAC Name2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCCCN1CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H22ClF3N2O2S/c1-12-5-2-3-9-22(12)10-4-8-21-25(23,24)15-11-13(16(18,19)20)6-7-14(15)17/h6-7,11-12,21H,2-5,8-10H2,1H3
InChIKeyANDGKOHZLASYQY-UHFFFAOYSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 146666937
2,4-Dichloro-5-methyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 991863
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4833482
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 3936034
1-(2-Chloro-5-trifluoromethyl-benzenesulfonyl)-4-methyl-piperazine
CID 24746798
1-{[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl}piperidine
CID 801298
1-Chloro-2-[(4-methylpiperazinyl)sulfonyl]-4-(trifluoromethyl)benzene
CID 801304
1-[4-Chloro-3-(trifluoromethyl)phenylsulfonyl]-2-methylpiperidine
CID 2939459
2-chloro-N-[2-(diethylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 45262346
2-chloro-3-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 75444453
2-chloro-N-propyl-5-(trifluoromethyl)benzene-1-sulfonamide
CID 2416398
4-chloro-N-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 40000282

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide (CID 3492130) is 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide is CC1CCCCN1CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ANDGKOHZLASYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N2O2S/c1-12-5-2-3-9-22(12)10-4-8-21-25(23,24)15-11-13(16(18,19)20)6-7-14(15)17/h6-7,11-12,21H,2-5,8-10H2,1H3.
What are the key properties of 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.88 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3492130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).