4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane

C18H29NO4S — CID 25192870

IUPAC4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)OC)cc2)CC1
InChIInChI=1S/C18H29NO4S/c1-17(2,22-4)15-7-9-16(10-8-15)24(20,21)19-13-6-11-18(3,23-5)12-14-19/h7-10H,6,11-14H2,1-5H3
InChIKeyPHXOHFAKIXADEA-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.15
Rot. Bonds5

About 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane

4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane (PubChem CID 25192870) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane.

Molecular Properties

Compound Name4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane
PubChem CID25192870
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)OC)cc2)CC1
InChIInChI=1S/C18H29NO4S/c1-17(2,22-4)15-7-9-16(10-8-15)24(20,21)19-13-6-11-18(3,23-5)12-14-19/h7-10H,6,11-14H2,1-5H3
InChIKeyPHXOHFAKIXADEA-UHFFFAOYSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane?
The IUPAC name of 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane (CID 25192870) is 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane.
What is the SMILES notation for 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane?
The canonical SMILES for 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane is COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)OC)cc2)CC1.
What is the InChIKey of 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane?
The InChIKey is PHXOHFAKIXADEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-17(2,22-4)15-7-9-16(10-8-15)24(20,21)19-13-6-11-18(3,23-5)12-14-19/h7-10H,6,11-14H2,1-5H3.
What are the key properties of 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane?
4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane has a molecular weight of 355.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[4-(2-methoxypropan-2-yl)phenyl]sulfonyl-4-methylazepane is sourced from PubChem (CID 25192870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).