N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C18H27FN2O5S2 — CID 55537846

IUPACN-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27FN2O5S2/c1-15-13-16(19)3-4-18(15)28(24,25)21(17-5-12-27(22,23)14-17)7-2-6-20-8-10-26-11-9-20/h3-4,13,17H,2,5-12,14H2,1H3
InChIKeyZBXOGZXLKLFHNU-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.03
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 55537846) has the molecular formula C18H27FN2O5S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID55537846
Molecular FormulaC18H27FN2O5S2
Molecular Weight434.56 g/mol
Exact Mass434.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27FN2O5S2/c1-15-13-16(19)3-4-18(15)28(24,25)21(17-5-12-27(22,23)14-17)7-2-6-20-8-10-26-11-9-20/h3-4,13,17H,2,5-12,14H2,1H3
InChIKeyZBXOGZXLKLFHNU-UHFFFAOYSA-N
XLogP1.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 55537846) is N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is ZBXOGZXLKLFHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O5S2/c1-15-13-16(19)3-4-18(15)28(24,25)21(17-5-12-27(22,23)14-17)7-2-6-20-8-10-26-11-9-20/h3-4,13,17H,2,5-12,14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 55537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).