N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide

C21H30FNO3S — CID 162462712

IUPACN-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC1(c2ccc(F)c(OCC3CCCCCC3)c2)CC1
InChIInChI=1S/C21H30FNO3S/c1-2-3-14-27(24,25)23-21(12-13-21)18-10-11-19(22)20(15-18)26-16-17-8-6-4-5-7-9-17/h2,10-11,15,17,23H,1,3-9,12-14,16H2
InChIKeyICELRNFAWQJRHZ-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.66
Rot. Bonds9

About N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide

N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide (PubChem CID 162462712) has the molecular formula C21H30FNO3S and a molecular weight of 395.54 g/mol. Its IUPAC name is N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide
PubChem CID162462712
Molecular FormulaC21H30FNO3S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC NameN-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC1(c2ccc(F)c(OCC3CCCCCC3)c2)CC1
InChIInChI=1S/C21H30FNO3S/c1-2-3-14-27(24,25)23-21(12-13-21)18-10-11-19(22)20(15-18)26-16-17-8-6-4-5-7-9-17/h2,10-11,15,17,23H,1,3-9,12-14,16H2
InChIKeyICELRNFAWQJRHZ-UHFFFAOYSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide
CID 162462714
5-amino-N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]pentane-1-sulfonamide
CID 135218464
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-3-methoxypropane-1-sulfonamide
CID 170119509
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
CID 146352826
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pent-3-ene-1-sulfonamide
CID 140886486
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide
CID 134544143
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]pentane-1-sulfonamide
CID 134553899
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 134541362
(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide
CID 135197981
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)pentane-1-sulfonamide
CID 134553826
(E)-N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-6-(2,6-dioxopiperidin-3-yl)hex-2-ene-1-sulfonamide
CID 146228099

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide (CID 162462712) is N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NC1(c2ccc(F)c(OCC3CCCCCC3)c2)CC1.
What is the InChIKey of N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide?
The InChIKey is ICELRNFAWQJRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3S/c1-2-3-14-27(24,25)23-21(12-13-21)18-10-11-19(22)20(15-18)26-16-17-8-6-4-5-7-9-17/h2,10-11,15,17,23H,1,3-9,12-14,16H2.
What are the key properties of N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide?
N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide has a molecular weight of 395.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 162462712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).