N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride

C19H30ClFN2O3S — CID 119619656

IUPACN-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
SMILESCC(CC(=O)NCCNC1CCCCCC1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H29FN2O3S.ClH/c1-15(26(24,25)18-10-8-16(20)9-11-18)14-19(23)22-13-12-21-17-6-4-2-3-5-7-17;/h8-11,15,17,21H,2-7,12-14H2,1H3,(H,22,23);1H
InChIKeyKXRAXQBPHDKFMI-UHFFFAOYSA-N
MW420.98 g/mol
LogP3.23
Rot. Bonds8

About N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride (PubChem CID 119619656) has the molecular formula C19H30ClFN2O3S and a molecular weight of 420.98 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
PubChem CID119619656
Molecular FormulaC19H30ClFN2O3S
Molecular Weight420.98 g/mol
Exact Mass420.16
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
SMILESCC(CC(=O)NCCNC1CCCCCC1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H29FN2O3S.ClH/c1-15(26(24,25)18-10-8-16(20)9-11-18)14-19(23)22-13-12-21-17-6-4-2-3-5-7-17;/h8-11,15,17,21H,2-7,12-14H2,1H3,(H,22,23);1H
InChIKeyKXRAXQBPHDKFMI-UHFFFAOYSA-N
XLogP3.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide;hydrochloride
CID 119620018
N-[2-(cycloheptylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 78987135
N-(4-aminocyclohexyl)-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 119475342
4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide
CID 86890227
N-[1-(aminomethyl)cyclopentyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 119565593
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
CID 119622399
N-[2-(cycloheptylamino)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 119620648
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(4-fluorophenyl)sulfonylbutanamide
CID 86965350
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479934
N-[2-(cycloheptylamino)ethyl]-3-(2-methoxyphenyl)butanamide
CID 119619663
N-[2-(cycloheptylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide;hydrochloride
CID 119621364
N-[2-(cycloheptylamino)ethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 119261120

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride (CID 119619656) is N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride is CC(CC(=O)NCCNC1CCCCCC1)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
The InChIKey is KXRAXQBPHDKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O3S.ClH/c1-15(26(24,25)18-10-8-16(20)9-11-18)14-19(23)22-13-12-21-17-6-4-2-3-5-7-17;/h8-11,15,17,21H,2-7,12-14H2,1H3,(H,22,23);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119619656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).