[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol

C14H20FNO3S2 — CID 107459902

IUPAC[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
SMILESCC1(C)CCN(S(=O)(=O)c2cc(CO)ccc2F)CCS1
InChIInChI=1S/C14H20FNO3S2/c1-14(2)5-6-16(7-8-20-14)21(18,19)13-9-11(10-17)3-4-12(13)15/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyTYZRXJHTXDTATA-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.22
Rot. Bonds3

About [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol

[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol (PubChem CID 107459902) has the molecular formula C14H20FNO3S2 and a molecular weight of 333.45 g/mol. Its IUPAC name is [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol.

Molecular Properties

Compound Name[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
PubChem CID107459902
Molecular FormulaC14H20FNO3S2
Molecular Weight333.45 g/mol
Exact Mass333.09
IUPAC Name[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
SMILESCC1(C)CCN(S(=O)(=O)c2cc(CO)ccc2F)CCS1
InChIInChI=1S/C14H20FNO3S2/c1-14(2)5-6-16(7-8-20-14)21(18,19)13-9-11(10-17)3-4-12(13)15/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyTYZRXJHTXDTATA-UHFFFAOYSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol?
The IUPAC name of [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol (CID 107459902) is [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol.
What is the SMILES notation for [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol?
The canonical SMILES for [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol is CC1(C)CCN(S(=O)(=O)c2cc(CO)ccc2F)CCS1.
What is the InChIKey of [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol?
The InChIKey is TYZRXJHTXDTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S2/c1-14(2)5-6-16(7-8-20-14)21(18,19)13-9-11(10-17)3-4-12(13)15/h3-4,9,17H,5-8,10H2,1-2H3.
What are the key properties of [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol?
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol has a molecular weight of 333.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol is sourced from PubChem (CID 107459902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).