N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide

C18H25ClFN3O4S — CID 171761882

IUPACN-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
SMILESNCC1CCN(S(=O)(=O)NC(=O)c2cc(Cl)c(OCC3CCCC3)cc2F)C1
InChIInChI=1S/C18H25ClFN3O4S/c19-15-7-14(16(20)8-17(15)27-11-12-3-1-2-4-12)18(24)22-28(25,26)23-6-5-13(9-21)10-23/h7-8,12-13H,1-6,9-11,21H2,(H,22,24)
InChIKeyYJDKOXLCESWEAX-UHFFFAOYSA-N
MW433.93 g/mol
LogP2.30
Rot. Bonds7

About N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide

N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide (PubChem CID 171761882) has the molecular formula C18H25ClFN3O4S and a molecular weight of 433.93 g/mol. Its IUPAC name is N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
PubChem CID171761882
Molecular FormulaC18H25ClFN3O4S
Molecular Weight433.93 g/mol
Exact Mass433.12
IUPAC NameN-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
SMILESNCC1CCN(S(=O)(=O)NC(=O)c2cc(Cl)c(OCC3CCCC3)cc2F)C1
InChIInChI=1S/C18H25ClFN3O4S/c19-15-7-14(16(20)8-17(15)27-11-12-3-1-2-4-12)18(24)22-28(25,26)23-6-5-13(9-21)10-23/h7-8,12-13H,1-6,9-11,21H2,(H,22,24)
InChIKeyYJDKOXLCESWEAX-UHFFFAOYSA-N
XLogP2.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 167488713
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867
tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3S)-pyrrolidin-3-yl]oxypiperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175859046
tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 167488530
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
5-cyclopropyl-4-(cyclopropylmethoxy)-2-fluoro-N-[4-(1-methylazetidin-3-yl)oxypiperidin-1-yl]sulfonylbenzamide
CID 167488808
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
5-chloro-N-(dimethylsulfamoyl)-2-fluoro-4-(spiro[3.5]nonan-7-ylmethoxy)benzamide
CID 86702851
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
The IUPAC name of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide (CID 171761882) is N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
The canonical SMILES for N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide is NCC1CCN(S(=O)(=O)NC(=O)c2cc(Cl)c(OCC3CCCC3)cc2F)C1.
What is the InChIKey of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
The InChIKey is YJDKOXLCESWEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O4S/c19-15-7-14(16(20)8-17(15)27-11-12-3-1-2-4-12)18(24)22-28(25,26)23-6-5-13(9-21)10-23/h7-8,12-13H,1-6,9-11,21H2,(H,22,24).
What are the key properties of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide?
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide has a molecular weight of 433.93 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide is sourced from PubChem (CID 171761882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).