N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride

C19H31ClN4O3S — CID 119503414

IUPACN-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride
SMILESCNCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1.Cl
InChIInChI=1S/C19H30N4O3S.ClH/c1-20-9-10-21-19(24)17-15-16(7-8-18(17)22-11-5-6-12-22)27(25,26)23-13-3-2-4-14-23;/h7-8,15,20H,2-6,9-14H2,1H3,(H,21,24);1H
InChIKeyXAVOQSHZCUIWDU-UHFFFAOYSA-N
MW431.00 g/mol
LogP1.83
Rot. Bonds7

About N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride

N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride (PubChem CID 119503414) has the molecular formula C19H31ClN4O3S and a molecular weight of 431.00 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride
PubChem CID119503414
Molecular FormulaC19H31ClN4O3S
Molecular Weight431.00 g/mol
Exact Mass430.18
IUPAC NameN-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride
SMILESCNCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1.Cl
InChIInChI=1S/C19H30N4O3S.ClH/c1-20-9-10-21-19(24)17-15-16(7-8-18(17)22-11-5-6-12-22)27(25,26)23-13-3-2-4-14-23;/h7-8,15,20H,2-6,9-14H2,1H3,(H,21,24);1H
InChIKeyXAVOQSHZCUIWDU-UHFFFAOYSA-N
XLogP1.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopentylmethyl)-2-piperidin-1-yl-5-piperidin-1-ylsulfonylbenzamide
CID 55612373
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119430958
N-methyl-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 17478604
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 33177662
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
N-(2-aminoethyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 119384344
N-(2,3-dimethylphenyl)-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 29200072

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride (CID 119503414) is N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride is CNCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride?
The InChIKey is XAVOQSHZCUIWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.ClH/c1-20-9-10-21-19(24)17-15-16(7-8-18(17)22-11-5-6-12-22)27(25,26)23-13-3-2-4-14-23;/h7-8,15,20H,2-6,9-14H2,1H3,(H,21,24);1H.
What are the key properties of N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride?
N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride has a molecular weight of 431.00 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 119503414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).