1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C23H29N3O3S — CID 155224180

IUPAC1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(CNCc1ccccc1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H29N3O3S/c1-16(14-24-15-17-7-3-2-4-8-17)30(28,29)26-23(27)25-22-20-11-5-9-18(20)13-19-10-6-12-21(19)22/h2-4,7-8,13,16,24H,5-6,9-12,14-15H2,1H3,(H2,25,26,27)
InChIKeyCZLUXLRGEGITIJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.29
Rot. Bonds7

About 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155224180) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155224180
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(CNCc1ccccc1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H29N3O3S/c1-16(14-24-15-17-7-3-2-4-8-17)30(28,29)26-23(27)25-22-20-11-5-9-18(20)13-19-10-6-12-21(19)22/h2-4,7-8,13,16,24H,5-6,9-12,14-15H2,1H3,(H2,25,26,27)
InChIKeyCZLUXLRGEGITIJ-UHFFFAOYSA-N
XLogP3.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea
CID 142478874
1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224192
1-[2-[[benzyl(ethyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224142
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154996662
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155224180) is 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(CNCc1ccccc1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is CZLUXLRGEGITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16(14-24-15-17-7-3-2-4-8-17)30(28,29)26-23(27)25-22-20-11-5-9-18(20)13-19-10-6-12-21(19)22/h2-4,7-8,13,16,24H,5-6,9-12,14-15H2,1H3,(H2,25,26,27).
What are the key properties of 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 427.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155224180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).