(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C16H23N3O3S — CID 167769763

IUPAC(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CC(N)c3ccccc32)CC1
InChIInChI=1S/C16H23N3O3S/c1-23(21,22)19-8-4-7-18(9-10-19)16(20)14-11-15(17)13-6-3-2-5-12(13)14/h2-3,5-6,14-15H,4,7-11,17H2,1H3
InChIKeyWHPQPRZFGZTWKM-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.67
Rot. Bonds2

About (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 167769763) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID167769763
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CC(N)c3ccccc32)CC1
InChIInChI=1S/C16H23N3O3S/c1-23(21,22)19-8-4-7-18(9-10-19)16(20)14-11-15(17)13-6-3-2-5-12(13)14/h2-3,5-6,14-15H,4,7-11,17H2,1H3
InChIKeyWHPQPRZFGZTWKM-UHFFFAOYSA-N
XLogP0.67
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 167769763) is (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)C2CC(N)c3ccccc32)CC1.
What is the InChIKey of (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WHPQPRZFGZTWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-23(21,22)19-8-4-7-18(9-10-19)16(20)14-11-15(17)13-6-3-2-5-12(13)14/h2-3,5-6,14-15H,4,7-11,17H2,1H3.
What are the key properties of (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 337.45 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 167769763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).