1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea

C22H27N3O3S — CID 134189013

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea
SMILESC=C(CCC)c1ccn(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C22H27N3O3S/c1-3-6-15(2)18-11-12-25(14-18)29(27,28)24-22(26)23-21-19-9-4-7-16(19)13-17-8-5-10-20(17)21/h11-14H,2-10H2,1H3,(H2,23,24,26)
InChIKeyKFDASUFOVJJSLO-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.19
Rot. Bonds6

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea (PubChem CID 134189013) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea
PubChem CID134189013
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea
SMILESC=C(CCC)c1ccn(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C22H27N3O3S/c1-3-6-15(2)18-11-12-25(14-18)29(27,28)24-22(26)23-21-19-9-4-7-16(19)13-17-8-5-10-20(17)21/h11-14H,2-10H2,1H3,(H2,23,24,26)
InChIKeyKFDASUFOVJJSLO-UHFFFAOYSA-N
XLogP4.19
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate
CID 134189008
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224273
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
CID 175947001
CID 175947001
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224160
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dipropylbutanamide
CID 142529615
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea (CID 134189013) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea is C=C(CCC)c1ccn(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea?
The InChIKey is KFDASUFOVJJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-6-15(2)18-11-12-25(14-18)29(27,28)24-22(26)23-21-19-9-4-7-16(19)13-17-8-5-10-20(17)21/h11-14H,2-10H2,1H3,(H2,23,24,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea has a molecular weight of 413.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 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-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea is sourced from PubChem (CID 134189013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).