2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide

C19H21Cl3N2O4S2 — CID 19684524

IUPAC2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl3N2O4S2/c1-12-4-3-5-13(2)24(12)30(27,28)15-8-6-14(7-9-15)23-29(25,26)19-11-17(21)16(20)10-18(19)22/h6-13,23H,3-5H2,1-2H3
InChIKeyJCLNWNRTBQNWMZ-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.40
Rot. Bonds5

About 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide

2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide (PubChem CID 19684524) has the molecular formula C19H21Cl3N2O4S2 and a molecular weight of 511.88 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
PubChem CID19684524
Molecular FormulaC19H21Cl3N2O4S2
Molecular Weight511.88 g/mol
Exact Mass510.00
IUPAC Name2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl3N2O4S2/c1-12-4-3-5-13(2)24(12)30(27,28)15-8-6-14(7-9-15)23-29(25,26)19-11-17(21)16(20)10-18(19)22/h6-13,23H,3-5H2,1-2H3
InChIKeyJCLNWNRTBQNWMZ-UHFFFAOYSA-N
XLogP5.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684508
N-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanesulfonamide
CID 27519574
4-cyano-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 42998815
2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202651
(2R,6R)-1-(4-iodophenyl)sulfonyl-2,6-dimethylpiperidine
CID 1235136
3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid
CID 42913165
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]quinoline-8-sulfonamide
CID 19684514
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide (CID 19684524) is 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide is CC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide?
The InChIKey is JCLNWNRTBQNWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N2O4S2/c1-12-4-3-5-13(2)24(12)30(27,28)15-8-6-14(7-9-15)23-29(25,26)19-11-17(21)16(20)10-18(19)22/h6-13,23H,3-5H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide?
2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide has a molecular weight of 511.88 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 19684524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).