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Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide

C18H24N3NaO3S — CID 156840068

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACsodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
SMILESCN(C)C/C=C/S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C18H25N3O3S.Na/c1-21(2)10-5-11-25(23,24)20-18(22)19-17-15-8-3-6-13(15)12-14-7-4-9-16(14)17;/h5,11-12H,3-4,6-10H2,1-2H3,(H2,19,20,22);/q;+1/p-1/b11-5+;
InChIKeyXICPGJMHOMZUDC-HMXKFKBXSA-M
MW385.47 g/mol
LogP-0.02
Rot. Bonds5

About Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide

Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide (PubChem CID 156840068) has the molecular formula C18H24N3NaO3S and a molecular weight of 385.47 g/mol. Its IUPAC name is sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide.

Molecular Properties

Compound NameSodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
PubChem CID156840068
Molecular FormulaC18H24N3NaO3S
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Namesodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
SMILESCN(C)C/C=C/S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C18H25N3O3S.Na/c1-21(2)10-5-11-25(23,24)20-18(22)19-17-15-8-3-6-13(15)12-14-7-4-9-16(14)17;/h5,11-12H,3-4,6-10H2,1-2H3,(H2,19,20,22);/q;+1/p-1/b11-5+;
InChIKeyXICPGJMHOMZUDC-HMXKFKBXSA-M
XLogP-0.02
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
The IUPAC name of Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide (CID 156840068) is sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide.
What is the SMILES notation for Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
The canonical SMILES for Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide is CN(C)C/C=C/S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+].
What is the InChIKey of Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
The InChIKey is XICPGJMHOMZUDC-HMXKFKBXSA-M. The full InChI is InChI=1S/C18H25N3O3S.Na/c1-21(2)10-5-11-25(23,24)20-18(22)19-17-15-8-3-6-13(15)12-14-7-4-9-16(14)17;/h5,11-12H,3-4,6-10H2,1-2H3,(H2,19,20,22);/q;+1/p-1/b11-5+;.
What are the key properties of Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide has a molecular weight of 385.47 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide is sourced from PubChem (CID 156840068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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