5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide

C14H13BrFNO3S2 — CID 155567557

IUPAC5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1(F)CCOc2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C14H13BrFNO3S2/c15-12-5-6-13(21-12)22(18,19)17-9-14(16)7-8-20-11-4-2-1-3-10(11)14/h1-6,17H,7-9H2
InChIKeyDLNLWQWRKYNUMN-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.44
Rot. Bonds4

About 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide

5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide (PubChem CID 155567557) has the molecular formula C14H13BrFNO3S2 and a molecular weight of 406.30 g/mol. Its IUPAC name is 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide
PubChem CID155567557
Molecular FormulaC14H13BrFNO3S2
Molecular Weight406.30 g/mol
Exact Mass404.95
IUPAC Name5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1(F)CCOc2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C14H13BrFNO3S2/c15-12-5-6-13(21-12)22(18,19)17-9-14(16)7-8-20-11-4-2-1-3-10(11)14/h1-6,17H,7-9H2
InChIKeyDLNLWQWRKYNUMN-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide (CID 155567557) is 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1(F)CCOc2ccccc21)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is DLNLWQWRKYNUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S2/c15-12-5-6-13(21-12)22(18,19)17-9-14(16)7-8-20-11-4-2-1-3-10(11)14/h1-6,17H,7-9H2.
What are the key properties of 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide?
5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 406.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-fluoro-2,3-dihydrochromen-4-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 155567557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).