1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C19H24ClN3O4S2 — CID 154578372

IUPAC1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCCCC2)cc1
InChIInChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3
InChIKeyYPPWKTIVYUTTEH-UHFFFAOYSA-N
MW458.01 g/mol
LogP3.38
Rot. Bonds6

About 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 154578372) has the molecular formula C19H24ClN3O4S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID154578372
Molecular FormulaC19H24ClN3O4S2
Molecular Weight458.01 g/mol
Exact Mass457.09
IUPAC Name1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCCCC2)cc1
InChIInChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3
InChIKeyYPPWKTIVYUTTEH-UHFFFAOYSA-N
XLogP3.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorophenyl)-4-(phenylsulfonyl)piperazine
CID 710994
Piperazine, 1-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfonyl]-
CID 985376
3-amino-N-(2,5-dichlorophenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
CID 3840199
3-chloro-4-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-N,N-dimethylbenzenesulfonamide
CID 652727
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
CID 23604931
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-4-fluoro-benzenesulfonamide
CID 44403232
3-amino-N-(2-chlorophenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide
CID 3713455
1-(Benzenesulfonyl)-4-(4-chlorophenyl)piperazine
CID 4383280
1-(4-Chlorophenyl)sulfonyl-4-phenylpiperazine
CID 710430
N1-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)phenyl)-N4,N4-dimethylbenzene-1,4-disulfonamide
CID 139388677
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 2655562

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 154578372) is 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCCCC2)cc1.
What is the InChIKey of 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is YPPWKTIVYUTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3.
What are the key properties of 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 458.01 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-2-piperidin-1-ylphenyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 154578372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).