N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C20H28FN3O4S — CID 55967795

IUPACN-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCNC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CCCCC1
InChIInChI=1S/C20H28FN3O4S/c1-2-22-19(26)20(10-4-3-5-11-20)23-18(25)15-8-9-16(21)17(14-15)29(27,28)24-12-6-7-13-24/h8-9,14H,2-7,10-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyLWZCSEDHDKJNIG-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.18
Rot. Bonds6

About N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55967795) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55967795
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC NameN-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCNC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CCCCC1
InChIInChI=1S/C20H28FN3O4S/c1-2-22-19(26)20(10-4-3-5-11-20)23-18(25)15-8-9-16(21)17(14-15)29(27,28)24-12-6-7-13-24/h8-9,14H,2-7,10-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyLWZCSEDHDKJNIG-UHFFFAOYSA-N
XLogP2.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-(ethylcarbamoyl)cyclohexyl]-3-morpholin-4-ylsulfonylbenzamide
CID 55768184
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
N-ethyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241519
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N'-(4-fluorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55333909
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16548347
1-(5-ethyl-2-fluorophenyl)sulfonylpiperidine
CID 71106524
(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55967795) is N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CCNC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CCCCC1.
What is the InChIKey of N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LWZCSEDHDKJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c1-2-22-19(26)20(10-4-3-5-11-20)23-18(25)15-8-9-16(21)17(14-15)29(27,28)24-12-6-7-13-24/h8-9,14H,2-7,10-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 425.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethylcarbamoyl)cyclohexyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55967795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).