4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride

C19H18ClF2N3O4S — CID 118011704

IUPAC4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride
SMILESC/N=C(\NC)NC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1
InChIInChI=1S/C19H18ClF2N3O4S/c1-11(18(26)25-19(23-2)24-3)8-12-9-15(21)17(16(22)10-12)29-13-4-6-14(7-5-13)30(20,27)28/h4-10H,1-3H3,(H2,23,24,25,26)/b11-8+
InChIKeyDMNUNXVUMKDIOX-DHZHZOJOSA-N
MW457.89 g/mol
LogP3.41
Rot. Bonds5

About 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride

4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride (PubChem CID 118011704) has the molecular formula C19H18ClF2N3O4S and a molecular weight of 457.89 g/mol. Its IUPAC name is 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride
PubChem CID118011704
Molecular FormulaC19H18ClF2N3O4S
Molecular Weight457.89 g/mol
Exact Mass457.07
IUPAC Name4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride
SMILESC/N=C(\NC)NC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1
InChIInChI=1S/C19H18ClF2N3O4S/c1-11(18(26)25-19(23-2)24-3)8-12-9-15(21)17(16(22)10-12)29-13-4-6-14(7-5-13)30(20,27)28/h4-10H,1-3H3,(H2,23,24,25,26)/b11-8+
InChIKeyDMNUNXVUMKDIOX-DHZHZOJOSA-N
XLogP3.41
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride?
The IUPAC name of 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride (CID 118011704) is 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride.
What is the SMILES notation for 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride?
The canonical SMILES for 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride is C/N=C(\NC)NC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1.
What is the InChIKey of 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride?
The InChIKey is DMNUNXVUMKDIOX-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18ClF2N3O4S/c1-11(18(26)25-19(23-2)24-3)8-12-9-15(21)17(16(22)10-12)29-13-4-6-14(7-5-13)30(20,27)28/h4-10H,1-3H3,(H2,23,24,25,26)/b11-8+.
What are the key properties of 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride?
4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride has a molecular weight of 457.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride is sourced from PubChem (CID 118011704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).