N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide

C23H21ClN2O3S — CID 174315454

IUPACN-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide
SMILESC=CC(c1ccc(OC)cc1)S(=O)(=O)Nc1ccccc1C=Cc1ccncc1Cl
InChIInChI=1S/C23H21ClN2O3S/c1-3-23(19-10-12-20(29-2)13-11-19)30(27,28)26-22-7-5-4-6-18(22)9-8-17-14-15-25-16-21(17)24/h3-16,23,26H,1H2,2H3
InChIKeyYVJYJWDGXDZHDO-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.58
Rot. Bonds8

About N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide

N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide (PubChem CID 174315454) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide
PubChem CID174315454
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide
SMILESC=CC(c1ccc(OC)cc1)S(=O)(=O)Nc1ccccc1C=Cc1ccncc1Cl
InChIInChI=1S/C23H21ClN2O3S/c1-3-23(19-10-12-20(29-2)13-11-19)30(27,28)26-22-7-5-4-6-18(22)9-8-17-14-15-25-16-21(17)24/h3-16,23,26H,1H2,2H3
InChIKeyYVJYJWDGXDZHDO-UHFFFAOYSA-N
XLogP5.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide?
The IUPAC name of N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide (CID 174315454) is N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide is C=CC(c1ccc(OC)cc1)S(=O)(=O)Nc1ccccc1C=Cc1ccncc1Cl.
What is the InChIKey of N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide?
The InChIKey is YVJYJWDGXDZHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-3-23(19-10-12-20(29-2)13-11-19)30(27,28)26-22-7-5-4-6-18(22)9-8-17-14-15-25-16-21(17)24/h3-16,23,26H,1H2,2H3.
What are the key properties of N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide?
N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide has a molecular weight of 440.95 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-pyridinyl)ethenyl]phenyl]-1-(4-methoxyphenyl)prop-2-ene-1-sulfonamide is sourced from PubChem (CID 174315454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).