N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide

C16H12ClN3O3S — CID 71882572

IUPACN-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide
SMILESN#Cc1cccc(C=CC(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C16H12ClN3O3S/c17-15-6-4-14(10-19-15)11-24(22,23)20-16(21)7-5-12-2-1-3-13(8-12)9-18/h1-8,10H,11H2,(H,20,21)
InChIKeyITBAXRGMBKGQRF-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.27
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide

N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide (PubChem CID 71882572) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide
PubChem CID71882572
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC NameN-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide
SMILESN#Cc1cccc(C=CC(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C16H12ClN3O3S/c17-15-6-4-14(10-19-15)11-24(22,23)20-16(21)7-5-12-2-1-3-13(8-12)9-18/h1-8,10H,11H2,(H,20,21)
InChIKeyITBAXRGMBKGQRF-UHFFFAOYSA-N
XLogP2.27
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-pyridinyl)sulfonyl]-3-(3-cyanophenyl)prop-2-enamide
CID 126814917
N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide
CID 75418442
(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75532302
(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
CID 91642737
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885145
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43465441
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide (CID 71882572) is N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide is N#Cc1cccc(C=CC(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide?
The InChIKey is ITBAXRGMBKGQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-15-6-4-14(10-19-15)11-24(22,23)20-16(21)7-5-12-2-1-3-13(8-12)9-18/h1-8,10H,11H2,(H,20,21).
What are the key properties of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide?
N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide has a molecular weight of 361.81 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide is sourced from PubChem (CID 71882572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).