3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one

C19H27NO3S — CID 95248236

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C19H27NO3S/c1-15-4-3-11-20(12-9-15)19(21)10-13-24(22,23)18-8-7-16-5-2-6-17(16)14-18/h7-8,14-15H,2-6,9-13H2,1H3/t15-/m1/s1
InChIKeyPLGLZCOFQRLAGK-OAHLLOKOSA-N
MW349.50 g/mol
LogP2.99
Rot. Bonds4

About 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one

3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one (PubChem CID 95248236) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one
PubChem CID95248236
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C19H27NO3S/c1-15-4-3-11-20(12-9-15)19(21)10-13-24(22,23)18-8-7-16-5-2-6-17(16)14-18/h7-8,14-15H,2-6,9-13H2,1H3/t15-/m1/s1
InChIKeyPLGLZCOFQRLAGK-OAHLLOKOSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one with MolForge

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Related Compounds

(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
CID 125130420
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589701
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propan-1-one
CID 112836004
N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 112991023
(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148028
7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 127771837
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55686800
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55798765
1-(4-methylpiperidin-1-yl)-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one
CID 110298398
2-(2,3-dihydro-1H-inden-5-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110767307
7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121939
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one (CID 95248236) is 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one is C[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one?
The InChIKey is PLGLZCOFQRLAGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-15-4-3-11-20(12-9-15)19(21)10-13-24(22,23)18-8-7-16-5-2-6-17(16)14-18/h7-8,14-15H,2-6,9-13H2,1H3/t15-/m1/s1.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one?
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one has a molecular weight of 349.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one is sourced from PubChem (CID 95248236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).