N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide

C20H28FN3O2S — CID 29342845

IUPACN-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESCn1cccc1[C@H](CNS(=O)(=O)Cc1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C20H28FN3O2S/c1-23-12-6-7-19(23)20(24-13-4-2-3-5-14-24)15-22-27(25,26)16-17-8-10-18(21)11-9-17/h6-12,20,22H,2-5,13-16H2,1H3/t20-/m0/s1
InChIKeyCMXCMVBOFLETBM-FQEVSTJZSA-N
MW393.53 g/mol
LogP3.20
Rot. Bonds7

About N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide

N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 29342845) has the molecular formula C20H28FN3O2S and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID29342845
Molecular FormulaC20H28FN3O2S
Molecular Weight393.53 g/mol
Exact Mass393.19
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESCn1cccc1[C@H](CNS(=O)(=O)Cc1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C20H28FN3O2S/c1-23-12-6-7-19(23)20(24-13-4-2-3-5-14-24)15-22-27(25,26)16-17-8-10-18(21)11-9-17/h6-12,20,22H,2-5,13-16H2,1H3/t20-/m0/s1
InChIKeyCMXCMVBOFLETBM-FQEVSTJZSA-N
XLogP3.20
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 29342184
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methylphenyl)methanesulfonamide
CID 112506666
1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 40828955
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29237994
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-phenylethanesulfonamide
CID 112506670
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
CID 42218388
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 29342488
1-(4-fluorophenyl)-N-[(1-methyl-2-oxo-3-pyridinyl)methyl]methanesulfonamide
CID 110730447
2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217552
1-(4-fluorophenyl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]methanesulfonamide
CID 75748881
2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethanamine
CID 56724856
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 29342233

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide (CID 29342845) is N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide is Cn1cccc1[C@H](CNS(=O)(=O)Cc1ccc(F)cc1)N1CCCCCC1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is CMXCMVBOFLETBM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28FN3O2S/c1-23-12-6-7-19(23)20(24-13-4-2-3-5-14-24)15-22-27(25,26)16-17-8-10-18(21)11-9-17/h6-12,20,22H,2-5,13-16H2,1H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide?
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 393.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 29342845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).