2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C20H30ClN3O3S — CID 42961781

IUPAC2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC1CCCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C1
InChIInChI=1S/C20H30ClN3O3S/c1-16-6-4-10-23(15-16)11-5-9-22-20(25)18-14-17(7-8-19(18)21)28(26,27)24-12-2-3-13-24/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,22,25)
InChIKeyCMMSCIVWPAJACM-UHFFFAOYSA-N
MW428.00 g/mol
LogP2.98
Rot. Bonds7

About 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 42961781) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID42961781
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Name2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC1CCCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C1
InChIInChI=1S/C20H30ClN3O3S/c1-16-6-4-10-23(15-16)11-5-9-22-20(25)18-14-17(7-8-19(18)21)28(26,27)24-12-2-3-13-24/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,22,25)
InChIKeyCMMSCIVWPAJACM-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55717991
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387400
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
N-[3-(3-methylpiperidin-1-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 133189659
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504
5-(cyclopropylsulfamoyl)-2-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 51948398
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 94119670
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 42961781) is 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CC1CCCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CMMSCIVWPAJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c1-16-6-4-10-23(15-16)11-5-9-22-20(25)18-14-17(7-8-19(18)21)28(26,27)24-12-2-3-13-24/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,22,25).
What are the key properties of 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 428.00 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 42961781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).