(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide

C19H28FNO3S — CID 135197981

IUPAC(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide
SMILESC/C=C/CCS(=O)(=O)NC1(c2ccc(F)c(OCC(C)(C)C)c2)CC1
InChIInChI=1S/C19H28FNO3S/c1-5-6-7-12-25(22,23)21-19(10-11-19)15-8-9-16(20)17(13-15)24-14-18(2,3)4/h5-6,8-9,13,21H,7,10-12,14H2,1-4H3/b6-5+
InChIKeyXSUJYZFPCUASLN-AATRIKPKSA-N
MW369.50 g/mol
LogP4.13
Rot. Bonds8

About (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide

(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide (PubChem CID 135197981) has the molecular formula C19H28FNO3S and a molecular weight of 369.50 g/mol. Its IUPAC name is (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide
PubChem CID135197981
Molecular FormulaC19H28FNO3S
Molecular Weight369.50 g/mol
Exact Mass369.18
IUPAC Name(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide
SMILESC/C=C/CCS(=O)(=O)NC1(c2ccc(F)c(OCC(C)(C)C)c2)CC1
InChIInChI=1S/C19H28FNO3S/c1-5-6-7-12-25(22,23)21-19(10-11-19)15-8-9-16(20)17(13-15)24-14-18(2,3)4/h5-6,8-9,13,21H,7,10-12,14H2,1-4H3/b6-5+
InChIKeyXSUJYZFPCUASLN-AATRIKPKSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
The IUPAC name of (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide (CID 135197981) is (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide.
What is the SMILES notation for (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
The canonical SMILES for (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide is C/C=C/CCS(=O)(=O)NC1(c2ccc(F)c(OCC(C)(C)C)c2)CC1.
What is the InChIKey of (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
The InChIKey is XSUJYZFPCUASLN-AATRIKPKSA-N. The full InChI is InChI=1S/C19H28FNO3S/c1-5-6-7-12-25(22,23)21-19(10-11-19)15-8-9-16(20)17(13-15)24-14-18(2,3)4/h5-6,8-9,13,21H,7,10-12,14H2,1-4H3/b6-5+.
What are the key properties of (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
(E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide has a molecular weight of 369.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]pent-3-ene-1-sulfonamide is sourced from PubChem (CID 135197981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).