1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide

C24H30ClFN4O4S2 — CID 130335711

IUPAC1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CNCl
InChIInChI=1S/C24H30ClFN4O4S2/c1-17-22(14-18-6-8-20(9-7-18)35(31,32)28(2)3)23-15-21(36(33,34)29(4)5)10-11-24(23)30(17)16-19(26)12-13-27-25/h6-12,15,27H,13-14,16H2,1-5H3/b19-12-
InChIKeyDROOMLQRXDUYIR-UNOMPAQXSA-N
MW557.11 g/mol
LogP3.64
Rot. Bonds10

About 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide

1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide (PubChem CID 130335711) has the molecular formula C24H30ClFN4O4S2 and a molecular weight of 557.11 g/mol. Its IUPAC name is 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide.

Molecular Properties

Compound Name1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
PubChem CID130335711
Molecular FormulaC24H30ClFN4O4S2
Molecular Weight557.11 g/mol
Exact Mass556.14
IUPAC Name1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CNCl
InChIInChI=1S/C24H30ClFN4O4S2/c1-17-22(14-18-6-8-20(9-7-18)35(31,32)28(2)3)23-15-21(36(33,34)29(4)5)10-11-24(23)30(17)16-19(26)12-13-27-25/h6-12,15,27H,13-14,16H2,1-5H3/b19-12-
InChIKeyDROOMLQRXDUYIR-UNOMPAQXSA-N
XLogP3.64
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
The IUPAC name of 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide (CID 130335711) is 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide.
What is the SMILES notation for 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
The canonical SMILES for 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CNCl.
What is the InChIKey of 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
The InChIKey is DROOMLQRXDUYIR-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H30ClFN4O4S2/c1-17-22(14-18-6-8-20(9-7-18)35(31,32)28(2)3)23-15-21(36(33,34)29(4)5)10-11-24(23)30(17)16-19(26)12-13-27-25/h6-12,15,27H,13-14,16H2,1-5H3/b19-12-.
What are the key properties of 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide has a molecular weight of 557.11 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide is sourced from PubChem (CID 130335711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).