N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide

C23H36FNO3S — CID 146352826

IUPACN-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
SMILESCC(C)(C)CCCCCCS(=O)(=O)NC1(c2ccc(F)c(OCC3CC3)c2)CC1
InChIInChI=1S/C23H36FNO3S/c1-22(2,3)12-6-4-5-7-15-29(26,27)25-23(13-14-23)19-10-11-20(24)21(16-19)28-17-18-8-9-18/h10-11,16,18,25H,4-9,12-15,17H2,1-3H3
InChIKeyNWMQEPIMYJMVNT-UHFFFAOYSA-N
MW425.61 g/mol
LogP5.52
Rot. Bonds12

About N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide

N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide (PubChem CID 146352826) has the molecular formula C23H36FNO3S and a molecular weight of 425.61 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
PubChem CID146352826
Molecular FormulaC23H36FNO3S
Molecular Weight425.61 g/mol
Exact Mass425.24
IUPAC NameN-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
SMILESCC(C)(C)CCCCCCS(=O)(=O)NC1(c2ccc(F)c(OCC3CC3)c2)CC1
InChIInChI=1S/C23H36FNO3S/c1-22(2,3)12-6-4-5-7-15-29(26,27)25-23(13-14-23)19-10-11-20(24)21(16-19)28-17-18-8-9-18/h10-11,16,18,25H,4-9,12-15,17H2,1-3H3
InChIKeyNWMQEPIMYJMVNT-UHFFFAOYSA-N
XLogP5.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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]-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
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)pentane-1-sulfonamide
CID 134553826
N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]but-3-ene-1-sulfonamide
CID 162462712
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352817
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352870
(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide
CID 135197981
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen
CID 142399875
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pent-3-ene-1-sulfonamide
CID 140886486
N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]pentane-1-sulfonamide
CID 155370193

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide (CID 146352826) is N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide is CC(C)(C)CCCCCCS(=O)(=O)NC1(c2ccc(F)c(OCC3CC3)c2)CC1.
What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide?
The InChIKey is NWMQEPIMYJMVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO3S/c1-22(2,3)12-6-4-5-7-15-29(26,27)25-23(13-14-23)19-10-11-20(24)21(16-19)28-17-18-8-9-18/h10-11,16,18,25H,4-9,12-15,17H2,1-3H3.
What are the key properties of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide?
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide has a molecular weight of 425.61 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide is sourced from PubChem (CID 146352826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).