N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine

C18H30ClN3O2S — CID 45217946

IUPACN'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)N2CCCC(N(C)CCCN(C)C)C2)cc1Cl
InChIInChI=1S/C18H30ClN3O2S/c1-15-8-9-17(13-18(15)19)25(23,24)22-12-5-7-16(14-22)21(4)11-6-10-20(2)3/h8-9,13,16H,5-7,10-12,14H2,1-4H3
InChIKeyPJYWIAMFZDOOLW-UHFFFAOYSA-N
MW387.98 g/mol
LogP2.69
Rot. Bonds7

About N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 45217946) has the molecular formula C18H30ClN3O2S and a molecular weight of 387.98 g/mol. Its IUPAC name is N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID45217946
Molecular FormulaC18H30ClN3O2S
Molecular Weight387.98 g/mol
Exact Mass387.17
IUPAC NameN'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)N2CCCC(N(C)CCCN(C)C)C2)cc1Cl
InChIInChI=1S/C18H30ClN3O2S/c1-15-8-9-17(13-18(15)19)25(23,24)22-12-5-7-16(14-22)21(4)11-6-10-20(2)3/h8-9,13,16H,5-7,10-12,14H2,1-4H3
InChIKeyPJYWIAMFZDOOLW-UHFFFAOYSA-N
XLogP2.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine with MolForge

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Related Compounds

N'-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 26326227
N'-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45221142
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
N-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971235
1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 11432340
tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 47084830
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
CID 42381221
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 129357025
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 1456805

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 45217946) is N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine is Cc1ccc(S(=O)(=O)N2CCCC(N(C)CCCN(C)C)C2)cc1Cl.
What is the InChIKey of N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is PJYWIAMFZDOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O2S/c1-15-8-9-17(13-18(15)19)25(23,24)22-12-5-7-16(14-22)21(4)11-6-10-20(2)3/h8-9,13,16H,5-7,10-12,14H2,1-4H3.
What are the key properties of N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 387.98 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 45217946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).