butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate

C40H50N6O8S2 — CID 157334916

IUPACbutane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate
SMILESCCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.CCCCS(N)(=O)=O.COc1cc(-c2ccc3c(c2OC#N)CCC3)ccn1
InChIInChI=1S/C20H25N3O4S.C16H14N2O2.C4H11NO2S/c1-3-4-12-28(25,26)23-20(24)22-19-16-7-5-6-14(16)8-9-17(19)15-10-11-21-18(13-15)27-2;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-2-3-4-8(5,6)7/h8-11,13H,3-7,12H2,1-2H3,(H2,22,23,24);5-9H,2-4H2,1H3;2-4H2,1H3,(H2,5,6,7)
InChIKeyBFSOSAJHWSAOMS-UHFFFAOYSA-N
MW807.01 g/mol
LogP6.68
Rot. Bonds13

About butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate

butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate (PubChem CID 157334916) has the molecular formula C40H50N6O8S2 and a molecular weight of 807.01 g/mol. Its IUPAC name is butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate.

Molecular Properties

Compound Namebutane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate
PubChem CID157334916
Molecular FormulaC40H50N6O8S2
Molecular Weight807.01 g/mol
Exact Mass806.31
IUPAC Namebutane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate
SMILESCCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.CCCCS(N)(=O)=O.COc1cc(-c2ccc3c(c2OC#N)CCC3)ccn1
InChIInChI=1S/C20H25N3O4S.C16H14N2O2.C4H11NO2S/c1-3-4-12-28(25,26)23-20(24)22-19-16-7-5-6-14(16)8-9-17(19)15-10-11-21-18(13-15)27-2;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-2-3-4-8(5,6)7/h8-11,13H,3-7,12H2,1-2H3,(H2,22,23,24);5-9H,2-4H2,1H3;2-4H2,1H3,(H2,5,6,7)
InChIKeyBFSOSAJHWSAOMS-UHFFFAOYSA-N
XLogP6.68
TPSA212.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?
The IUPAC name of butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate (CID 157334916) is butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate.
What is the SMILES notation for butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?
The canonical SMILES for butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate is CCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.CCCCS(N)(=O)=O.COc1cc(-c2ccc3c(c2OC#N)CCC3)ccn1.
What is the InChIKey of butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?
The InChIKey is BFSOSAJHWSAOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S.C16H14N2O2.C4H11NO2S/c1-3-4-12-28(25,26)23-20(24)22-19-16-7-5-6-14(16)8-9-17(19)15-10-11-21-18(13-15)27-2;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-2-3-4-8(5,6)7/h8-11,13H,3-7,12H2,1-2H3,(H2,22,23,24);5-9H,2-4H2,1H3;2-4H2,1H3,(H2,5,6,7).
What are the key properties of butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?
butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate has a molecular weight of 807.01 g/mol, XLogP of 6.68, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonamide;1-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate is sourced from PubChem (CID 157334916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).