1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane

C29H40N2O4S2 — CID 3720140

IUPAC1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C29H40N2O4S2/c32-36(33,28-16-12-26(13-17-28)24-8-3-1-4-9-24)30-20-7-21-31(23-22-30)37(34,35)29-18-14-27(15-19-29)25-10-5-2-6-11-25/h12-19,24-25H,1-11,20-23H2
InChIKeyDVEFRUAOSRZQQH-UHFFFAOYSA-N
MW544.78 g/mol
LogP5.87
Rot. Bonds6

About 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane (PubChem CID 3720140) has the molecular formula C29H40N2O4S2 and a molecular weight of 544.78 g/mol. Its IUPAC name is 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
PubChem CID3720140
Molecular FormulaC29H40N2O4S2
Molecular Weight544.78 g/mol
Exact Mass544.24
IUPAC Name1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C29H40N2O4S2/c32-36(33,28-16-12-26(13-17-28)24-8-3-1-4-9-24)30-20-7-21-31(23-22-30)37(34,35)29-18-14-27(15-19-29)25-10-5-2-6-11-25/h12-19,24-25H,1-11,20-23H2
InChIKeyDVEFRUAOSRZQQH-UHFFFAOYSA-N
XLogP5.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
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3-amino-1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]propan-1-one
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ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9442944
1-(3-chlorophenyl)-4-(4-cyclohexylphenyl)sulfonylpiperazine
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CID 119687160

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane (CID 3720140) is 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane is O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is DVEFRUAOSRZQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4S2/c32-36(33,28-16-12-26(13-17-28)24-8-3-1-4-9-24)30-20-7-21-31(23-22-30)37(34,35)29-18-14-27(15-19-29)25-10-5-2-6-11-25/h12-19,24-25H,1-11,20-23H2.
What are the key properties of 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 544.78 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 3720140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).