(6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

C14H20BrNO3S — CID 25011375

IUPAC(6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3S/c1-11(2)14-10-19-7-8-20(17,18)16(14)9-12-3-5-13(15)6-4-12/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyFROMNSKCRROQQK-CQSZACIVSA-N
MW362.29 g/mol
LogP2.64
Rot. Bonds3

About (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011375) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011375
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3S/c1-11(2)14-10-19-7-8-20(17,18)16(14)9-12-3-5-13(15)6-4-12/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyFROMNSKCRROQQK-CQSZACIVSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 25011375) is (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is FROMNSKCRROQQK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-11(2)14-10-19-7-8-20(17,18)16(14)9-12-3-5-13(15)6-4-12/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 362.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(4-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).