1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C15H24N2O4S — CID 95730032

IUPAC1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1cccc(S(=O)(=O)N2CCOC[C@@H](CN(C)C)C2)c1
InChIInChI=1S/C15H24N2O4S/c1-16(2)10-13-11-17(7-8-21-12-13)22(18,19)15-6-4-5-14(9-15)20-3/h4-6,9,13H,7-8,10-12H2,1-3H3/t13-/m0/s1
InChIKeyOXHGTEUZXCWORL-ZDUSSCGKSA-N
MW328.43 g/mol
LogP0.89
Rot. Bonds5

About 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 95730032) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID95730032
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1cccc(S(=O)(=O)N2CCOC[C@@H](CN(C)C)C2)c1
InChIInChI=1S/C15H24N2O4S/c1-16(2)10-13-11-17(7-8-21-12-13)22(18,19)15-6-4-5-14(9-15)20-3/h4-6,9,13H,7-8,10-12H2,1-3H3/t13-/m0/s1
InChIKeyOXHGTEUZXCWORL-ZDUSSCGKSA-N
XLogP0.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 95730032) is 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is COc1cccc(S(=O)(=O)N2CCOC[C@@H](CN(C)C)C2)c1.
What is the InChIKey of 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is OXHGTEUZXCWORL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-16(2)10-13-11-17(7-8-21-12-13)22(18,19)15-6-4-5-14(9-15)20-3/h4-6,9,13H,7-8,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 328.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-(3-methoxyphenyl)sulfonyl-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 95730032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).