1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H28N4O4S — CID 137402954

IUPAC1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)CCn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)ccc1=O
InChIInChI=1S/C22H28N4O4S/c1-25(2)11-12-26-14-17(9-10-20(26)27)31(29,30)24-22(28)23-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H2,23,24,28)
InChIKeyYNVKGSGSCJBVEG-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.90
Rot. Bonds6

About 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137402954) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137402954
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)CCn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)ccc1=O
InChIInChI=1S/C22H28N4O4S/c1-25(2)11-12-26-14-17(9-10-20(26)27)31(29,30)24-22(28)23-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H2,23,24,28)
InChIKeyYNVKGSGSCJBVEG-UHFFFAOYSA-N
XLogP1.90
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
CID 163384508
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CID 174171872
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
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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137402954) is 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN(C)CCn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)ccc1=O.
What is the InChIKey of 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is YNVKGSGSCJBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-25(2)11-12-26-14-17(9-10-20(26)27)31(29,30)24-22(28)23-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 444.56 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137402954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).