(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one

C13H16BrFN2O4S — CID 164632664

IUPAC(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1CCCNC(=O)[C@@H]1C
InChIInChI=1S/C13H16BrFN2O4S/c1-8-13(18)16-4-3-5-17(8)22(19,20)12-7-10(15)9(14)6-11(12)21-2/h6-8H,3-5H2,1-2H3,(H,16,18)/t8-/m0/s1
InChIKeyCQGGZXHFLPQTQJ-QMMMGPOBSA-N
MW395.25 g/mol
LogP1.50
Rot. Bonds3

About (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one

(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one (PubChem CID 164632664) has the molecular formula C13H16BrFN2O4S and a molecular weight of 395.25 g/mol. Its IUPAC name is (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one
PubChem CID164632664
Molecular FormulaC13H16BrFN2O4S
Molecular Weight395.25 g/mol
Exact Mass394.00
IUPAC Name(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1CCCNC(=O)[C@@H]1C
InChIInChI=1S/C13H16BrFN2O4S/c1-8-13(18)16-4-3-5-17(8)22(19,20)12-7-10(15)9(14)6-11(12)21-2/h6-8H,3-5H2,1-2H3,(H,16,18)/t8-/m0/s1
InChIKeyCQGGZXHFLPQTQJ-QMMMGPOBSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one (CID 164632664) is (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one is COc1cc(Br)c(F)cc1S(=O)(=O)N1CCCNC(=O)[C@@H]1C.
What is the InChIKey of (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one?
The InChIKey is CQGGZXHFLPQTQJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16BrFN2O4S/c1-8-13(18)16-4-3-5-17(8)22(19,20)12-7-10(15)9(14)6-11(12)21-2/h6-8H,3-5H2,1-2H3,(H,16,18)/t8-/m0/s1.
What are the key properties of (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one?
(3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one has a molecular weight of 395.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 164632664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).