1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide

C15H23N3O3S — CID 155902002

IUPAC1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(CCc2ccccc2)CC(C(N)=O)C1
InChIInChI=1S/C15H23N3O3S/c1-22(20,21)18-10-9-17(11-14(12-18)15(16)19)8-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,16,19)
InChIKeyXWIQNQHXZARIHB-UHFFFAOYSA-N
MW325.43 g/mol
LogP-0.09
Rot. Bonds5

About 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide

1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide (PubChem CID 155902002) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
PubChem CID155902002
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(CCc2ccccc2)CC(C(N)=O)C1
InChIInChI=1S/C15H23N3O3S/c1-22(20,21)18-10-9-17(11-14(12-18)15(16)19)8-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,16,19)
InChIKeyXWIQNQHXZARIHB-UHFFFAOYSA-N
XLogP-0.09
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125022147
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 127245419
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 110098538
1-(2-pyridin-4-ylethyl)azetidine-3-carboxamide;hydrochloride
CID 174984576
(2R)-1-(2-methylpropanoyl)-4-(2-phenylethyl)piperazine-2-carboxamide
CID 124962044
(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125016494
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
(3R)-1-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 118058321

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide (CID 155902002) is 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(CCc2ccccc2)CC(C(N)=O)C1.
What is the InChIKey of 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is XWIQNQHXZARIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-22(20,21)18-10-9-17(11-14(12-18)15(16)19)8-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,16,19).
What are the key properties of 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 325.43 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 155902002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).