1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea

C23H28N2O3S — CID 158937407

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
SMILESCC(CCc1ccccc1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H28N2O3S/c1-16(13-14-17-7-3-2-4-8-17)29(27,28)25-23(26)24-22-20-11-5-9-18(20)15-19-10-6-12-21(19)22/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H2,24,25,26)
InChIKeyMTMWASBEQKQJLO-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.14
Rot. Bonds6

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea (PubChem CID 158937407) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
PubChem CID158937407
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
SMILESCC(CCc1ccccc1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H28N2O3S/c1-16(13-14-17-7-3-2-4-8-17)29(27,28)25-23(26)24-22-20-11-5-9-18(20)15-19-10-6-12-21(19)22/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H2,24,25,26)
InChIKeyMTMWASBEQKQJLO-UHFFFAOYSA-N
XLogP4.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea (CID 158937407) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea is CC(CCc1ccccc1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea?
The InChIKey is MTMWASBEQKQJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-16(13-14-17-7-3-2-4-8-17)29(27,28)25-23(26)24-22-20-11-5-9-18(20)15-19-10-6-12-21(19)22/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea has a molecular weight of 412.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea is sourced from PubChem (CID 158937407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).