1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C24H29N3O3S — CID 155224192

IUPAC1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CC1CN(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O3S/c28-24(25-23-21-10-4-8-19(21)12-20-9-5-11-22(20)23)26-31(29,30)16-18-14-27(15-18)13-17-6-2-1-3-7-17/h1-3,6-7,12,18H,4-5,8-11,13-16H2,(H2,25,26,28)
InChIKeyQDTYRYUMCKYKJW-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.25
Rot. Bonds6

About 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155224192) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155224192
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CC1CN(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O3S/c28-24(25-23-21-10-4-8-19(21)12-20-9-5-11-22(20)23)26-31(29,30)16-18-14-27(15-18)13-17-6-2-1-3-7-17/h1-3,6-7,12,18H,4-5,8-11,13-16H2,(H2,25,26,28)
InChIKeyQDTYRYUMCKYKJW-UHFFFAOYSA-N
XLogP3.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155224192) is 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CC1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is QDTYRYUMCKYKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c28-24(25-23-21-10-4-8-19(21)12-20-9-5-11-22(20)23)26-31(29,30)16-18-14-27(15-18)13-17-6-2-1-3-7-17/h1-3,6-7,12,18H,4-5,8-11,13-16H2,(H2,25,26,28).
What are the key properties of 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 439.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155224192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).