3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide

C17H29N3O3S — CID 98863466

IUPAC3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C17H29N3O3S/c1-18(2)24(22,23)12-6-9-19-10-11-20(15-17(21)14-19)13-16-7-4-3-5-8-16/h3-5,7-8,17,21H,6,9-15H2,1-2H3/t17-/m0/s1
InChIKeyRYCUPZKIAUXORG-KRWDZBQOSA-N
MW355.50 g/mol
LogP0.45
Rot. Bonds7

About 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 98863466) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID98863466
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C17H29N3O3S/c1-18(2)24(22,23)12-6-9-19-10-11-20(15-17(21)14-19)13-16-7-4-3-5-8-16/h3-5,7-8,17,21H,6,9-15H2,1-2H3/t17-/m0/s1
InChIKeyRYCUPZKIAUXORG-KRWDZBQOSA-N
XLogP0.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630
(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
CID 97277235
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-N,N-dimethylethanesulfonamide
CID 95197428
1-benzyl-4-(3-methylsulfonylpropyl)piperazine
CID 142978183
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
1-benzylpiperidin-3-ol;methanesulfonic acid
CID 87886943
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
CID 171709946
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
N-(1-benzylpiperidin-4-yl)-3-fluoro-N-methylpropane-1-sulfonamide
CID 84585904
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 98863466) is 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1.
What is the InChIKey of 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is RYCUPZKIAUXORG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-18(2)24(22,23)12-6-9-19-10-11-20(15-17(21)14-19)13-16-7-4-3-5-8-16/h3-5,7-8,17,21H,6,9-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 355.50 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 98863466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).