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

C21H25N3O4S — CID 137402561

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
SMILESCC(C)n1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1=O
InChIInChI=1S/C21H25N3O4S/c1-13(2)24-11-5-10-18(20(24)25)29(27,28)23-21(26)22-19-16-8-3-6-14(16)12-15-7-4-9-17(15)19/h5,10-13H,3-4,6-9H2,1-2H3,(H2,22,23,26)
InChIKeyYMLKSFIVQZZVOJ-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.92
Rot. Bonds4

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea (PubChem CID 137402561) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
PubChem CID137402561
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
SMILESCC(C)n1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1=O
InChIInChI=1S/C21H25N3O4S/c1-13(2)24-11-5-10-18(20(24)25)29(27,28)23-21(26)22-19-16-8-3-6-14(16)12-15-7-4-9-17(15)19/h5,10-13H,3-4,6-9H2,1-2H3,(H2,22,23,26)
InChIKeyYMLKSFIVQZZVOJ-UHFFFAOYSA-N
XLogP2.92
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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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-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea (CID 137402561) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea is CC(C)n1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1=O.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The InChIKey is YMLKSFIVQZZVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13(2)24-11-5-10-18(20(24)25)29(27,28)23-21(26)22-19-16-8-3-6-14(16)12-15-7-4-9-17(15)19/h5,10-13H,3-4,6-9H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea has a molecular weight of 415.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(2-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea is sourced from PubChem (CID 137402561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).