5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine

C13H20BrN3O2S2 — CID 107458860

IUPAC5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine
SMILESCNc1ncc(Br)cc1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H20BrN3O2S2/c1-13(2)4-5-17(6-7-20-13)21(18,19)11-8-10(14)9-16-12(11)15-3/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyPTLFVZHMDSUYBD-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.79
Rot. Bonds3

About 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine

5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine (PubChem CID 107458860) has the molecular formula C13H20BrN3O2S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine
PubChem CID107458860
Molecular FormulaC13H20BrN3O2S2
Molecular Weight394.36 g/mol
Exact Mass393.02
IUPAC Name5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine
SMILESCNc1ncc(Br)cc1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H20BrN3O2S2/c1-13(2)4-5-17(6-7-20-13)21(18,19)11-8-10(14)9-16-12(11)15-3/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyPTLFVZHMDSUYBD-UHFFFAOYSA-N
XLogP2.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine (CID 107458860) is 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine is CNc1ncc(Br)cc1S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine?
The InChIKey is PTLFVZHMDSUYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S2/c1-13(2)4-5-17(6-7-20-13)21(18,19)11-8-10(14)9-16-12(11)15-3/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine?
5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine has a molecular weight of 394.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 107458860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).