(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one

C20H25N3O3S — CID 97283122

IUPAC(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one
SMILESCS(=O)(=O)N1CCCN(C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C20H25N3O3S/c1-27(25,26)23-13-7-12-22(14-15-23)20(24)16-18(17-8-3-2-4-9-17)19-10-5-6-11-21-19/h2-6,8-11,18H,7,12-16H2,1H3/t18-/m0/s1
InChIKeySSPZOLGABDMILR-SFHVURJKSA-N
MW387.50 g/mol
LogP2.10
Rot. Bonds5

About (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one

(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one (PubChem CID 97283122) has the molecular formula C20H25N3O3S and a molecular weight of 387.50 g/mol. Its IUPAC name is (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one
PubChem CID97283122
Molecular FormulaC20H25N3O3S
Molecular Weight387.50 g/mol
Exact Mass387.16
IUPAC Name(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one
SMILESCS(=O)(=O)N1CCCN(C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C20H25N3O3S/c1-27(25,26)23-13-7-12-22(14-15-23)20(24)16-18(17-8-3-2-4-9-17)19-10-5-6-11-21-19/h2-6,8-11,18H,7,12-16H2,1H3/t18-/m0/s1
InChIKeySSPZOLGABDMILR-SFHVURJKSA-N
XLogP2.10
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782
4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 119069721
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
CID 39977224
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
4-methylsulfonyl-N-pyridin-2-ylpiperazine-1-carboxamide
CID 47267301
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
CID 51088984
N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29139997
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
4-(3-amino-3-phenylpropanoyl)piperazine-1-sulfonamide
CID 61041324
2-phenyl-2-pyridin-2-yl-1-pyrrolidin-1-ylethanone
CID 110373332

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one?
The IUPAC name of (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one (CID 97283122) is (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one is CS(=O)(=O)N1CCCN(C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1.
What is the InChIKey of (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one?
The InChIKey is SSPZOLGABDMILR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-27(25,26)23-13-7-12-22(14-15-23)20(24)16-18(17-8-3-2-4-9-17)19-10-5-6-11-21-19/h2-6,8-11,18H,7,12-16H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one?
(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one has a molecular weight of 387.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 97283122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).