1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane

C23H31NO3S — CID 25192603

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane
SMILESCOC1(c2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H31NO3S/c1-22(2,3)19-11-13-21(14-12-19)28(25,26)24-17-8-15-23(27-4,16-18-24)20-9-6-5-7-10-20/h5-7,9-14H,8,15-18H2,1-4H3
InChIKeyZRXFZVFGINBCMU-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.70
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane

1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane (PubChem CID 25192603) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane
PubChem CID25192603
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane
SMILESCOC1(c2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H31NO3S/c1-22(2,3)19-11-13-21(14-12-19)28(25,26)24-17-8-15-23(27-4,16-18-24)20-9-6-5-7-10-20/h5-7,9-14H,8,15-18H2,1-4H3
InChIKeyZRXFZVFGINBCMU-UHFFFAOYSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane (CID 25192603) is 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane is COC1(c2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane?
The InChIKey is ZRXFZVFGINBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-22(2,3)19-11-13-21(14-12-19)28(25,26)24-17-8-15-23(27-4,16-18-24)20-9-6-5-7-10-20/h5-7,9-14H,8,15-18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane?
1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane has a molecular weight of 401.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-phenylazepane is sourced from PubChem (CID 25192603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).