1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea

C30H34N4O4S — CID 142478874

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea
SMILESCC(NC(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1)c1ccccc1
InChIInChI=1S/C30H34N4O4S/c1-20(22-7-3-2-4-8-22)32-29(35)31-18-17-21-13-15-25(16-14-21)39(37,38)34-30(36)33-28-26-11-5-9-23(26)19-24-10-6-12-27(24)28/h2-4,7-8,13-16,19-20H,5-6,9-12,17-18H2,1H3,(H2,31,32,35)(H2,33,34,36)
InChIKeyOSFZYFXSTDCUEF-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.78
Rot. Bonds8

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea (PubChem CID 142478874) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea
PubChem CID142478874
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea
SMILESCC(NC(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1)c1ccccc1
InChIInChI=1S/C30H34N4O4S/c1-20(22-7-3-2-4-8-22)32-29(35)31-18-17-21-13-15-25(16-14-21)39(37,38)34-30(36)33-28-26-11-5-9-23(26)19-24-10-6-12-27(24)28/h2-4,7-8,13-16,19-20H,5-6,9-12,17-18H2,1H3,(H2,31,32,35)(H2,33,34,36)
InChIKeyOSFZYFXSTDCUEF-UHFFFAOYSA-N
XLogP4.78
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
CID 142478770
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
CID 154966711
4-ethyl-N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 122499873
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224180
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
2,2-diphenyl-N-[2-[4-(propan-2-ylsulfamoyl)phenyl]ethyl]acetamide
CID 30125446
N-[2-[4-(methylcarbamoylsulfamoyl)phenyl]ethyl]benzamide
CID 59768002
1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224247

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea (CID 142478874) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea is CC(NC(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1)c1ccccc1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea?
The InChIKey is OSFZYFXSTDCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-20(22-7-3-2-4-8-22)32-29(35)31-18-17-21-13-15-25(16-14-21)39(37,38)34-30(36)33-28-26-11-5-9-23(26)19-24-10-6-12-27(24)28/h2-4,7-8,13-16,19-20H,5-6,9-12,17-18H2,1H3,(H2,31,32,35)(H2,33,34,36).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea has a molecular weight of 546.69 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 4 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-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea is sourced from PubChem (CID 142478874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).