[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone

C22H34N2O3S — CID 55955464

IUPAC[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H34N2O3S/c1-18(2)28(26,27)21-11-9-20(10-12-21)22(25)24-14-6-13-23(15-16-24)17-19-7-4-3-5-8-19/h9-12,18-19H,3-8,13-17H2,1-2H3
InChIKeyFXBRTNSYYBSBTB-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.60
Rot. Bonds5

About [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 55955464) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
PubChem CID55955464
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H34N2O3S/c1-18(2)28(26,27)21-11-9-20(10-12-21)22(25)24-14-6-13-23(15-16-24)17-19-7-4-3-5-8-19/h9-12,18-19H,3-8,13-17H2,1-2H3
InChIKeyFXBRTNSYYBSBTB-UHFFFAOYSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956232
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800070
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126774093
[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119595101
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55957916
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119540763
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 43042174

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone (CID 55955464) is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is FXBRTNSYYBSBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-18(2)28(26,27)21-11-9-20(10-12-21)22(25)24-14-6-13-23(15-16-24)17-19-7-4-3-5-8-19/h9-12,18-19H,3-8,13-17H2,1-2H3.
What are the key properties of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 406.59 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55955464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).