N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide

C25H26N4O7S — CID 176885220

IUPACN-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccnc(-c2cc(OC)cc(C(=O)NNS(=O)(=O)c3c(OC)cccc3OC)c2)c1
InChIInChI=1S/C25H26N4O7S/c1-5-23(30)27-15-16-9-10-26-20(11-16)17-12-18(14-19(13-17)34-2)25(31)28-29-37(32,33)24-21(35-3)7-6-8-22(24)36-4/h5-14,29H,1,15H2,2-4H3,(H,27,30)(H,28,31)
InChIKeyRXEJOHYIBQOKGX-UHFFFAOYSA-N
MW526.57 g/mol
LogP2.20
Rot. Bonds11

About N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide

N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide (PubChem CID 176885220) has the molecular formula C25H26N4O7S and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
PubChem CID176885220
Molecular FormulaC25H26N4O7S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC NameN-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccnc(-c2cc(OC)cc(C(=O)NNS(=O)(=O)c3c(OC)cccc3OC)c2)c1
InChIInChI=1S/C25H26N4O7S/c1-5-23(30)27-15-16-9-10-26-20(11-16)17-12-18(14-19(13-17)34-2)25(31)28-29-37(32,33)24-21(35-3)7-6-8-22(24)36-4/h5-14,29H,1,15H2,2-4H3,(H,27,30)(H,28,31)
InChIKeyRXEJOHYIBQOKGX-UHFFFAOYSA-N
XLogP2.20
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide (CID 176885220) is N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccnc(-c2cc(OC)cc(C(=O)NNS(=O)(=O)c3c(OC)cccc3OC)c2)c1.
What is the InChIKey of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
The InChIKey is RXEJOHYIBQOKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7S/c1-5-23(30)27-15-16-9-10-26-20(11-16)17-12-18(14-19(13-17)34-2)25(31)28-29-37(32,33)24-21(35-3)7-6-8-22(24)36-4/h5-14,29H,1,15H2,2-4H3,(H,27,30)(H,28,31).
What are the key properties of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide?
N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide has a molecular weight of 526.57 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 176885220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).