(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide

C24H27F2N3O8S — CID 158040718

IUPAC(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)CC[C@@H]3C[C@H](O)[C@@H](O)C(O)O3)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C24H27F2N3O8S/c1-12(22(32)29-24(27)28)8-13-9-17(25)21(18(26)10-13)36-14-2-4-16(5-3-14)38(34,35)7-6-15-11-19(30)20(31)23(33)37-15/h2-5,8-10,15,19-20,23,30-31,33H,6-7,11H2,1H3,(H4,27,28,29,32)/b12-8+/t15-,19+,20-,23?/m1/s1
InChIKeyLDNGZLSVNROEKC-JLFSHKSHSA-N
MW555.56 g/mol
LogP0.95
Rot. Bonds8

About (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 158040718) has the molecular formula C24H27F2N3O8S and a molecular weight of 555.56 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
PubChem CID158040718
Molecular FormulaC24H27F2N3O8S
Molecular Weight555.56 g/mol
Exact Mass555.15
IUPAC Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)CC[C@@H]3C[C@H](O)[C@@H](O)C(O)O3)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C24H27F2N3O8S/c1-12(22(32)29-24(27)28)8-13-9-17(25)21(18(26)10-13)36-14-2-4-16(5-3-14)38(34,35)7-6-15-11-19(30)20(31)23(33)37-15/h2-5,8-10,15,19-20,23,30-31,33H,6-7,11H2,1H3,(H4,27,28,29,32)/b12-8+/t15-,19+,20-,23?/m1/s1
InChIKeyLDNGZLSVNROEKC-JLFSHKSHSA-N
XLogP0.95
TPSA194.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide (CID 158040718) is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)CC[C@@H]3C[C@H](O)[C@@H](O)C(O)O3)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?
The InChIKey is LDNGZLSVNROEKC-JLFSHKSHSA-N. The full InChI is InChI=1S/C24H27F2N3O8S/c1-12(22(32)29-24(27)28)8-13-9-17(25)21(18(26)10-13)36-14-2-4-16(5-3-14)38(34,35)7-6-15-11-19(30)20(31)23(33)37-15/h2-5,8-10,15,19-20,23,30-31,33H,6-7,11H2,1H3,(H4,27,28,29,32)/b12-8+/t15-,19+,20-,23?/m1/s1.
What are the key properties of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 555.56 g/mol, XLogP of 0.95, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[(2S,4S,5R)-4,5,6-trihydroxyoxan-2-yl]ethylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 158040718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).