N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide

C18H19N3O4S — CID 166421162

IUPACN-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H19N3O4S/c1-3-17(22)19-14-9-7-13(8-10-14)11-18(23)20-15-5-4-6-16(12-15)21-26(2,24)25/h3-10,12,21H,1,11H2,2H3,(H,19,22)(H,20,23)
InChIKeyKQOSVISKGHGEEN-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.36
Rot. Bonds7

About N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421162) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421162
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H19N3O4S/c1-3-17(22)19-14-9-7-13(8-10-14)11-18(23)20-15-5-4-6-16(12-15)21-26(2,24)25/h3-10,12,21H,1,11H2,2H3,(H,19,22)(H,20,23)
InChIKeyKQOSVISKGHGEEN-UHFFFAOYSA-N
XLogP2.36
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid
CID 60940402
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958
N-[3-(methanesulfonamido)phenyl]-2-(propan-2-ylamino)acetamide
CID 61274883
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
2-(cyclopropylamino)-N-[3-(methanesulfonamido)phenyl]acetamide
CID 61274882
3-(tert-butylamino)-N-[3-(methanesulfonamido)phenyl]propanamide
CID 61276046
4-amino-N-[3-(methanesulfonamido)phenyl]pentanamide;hydrochloride
CID 120559877
N-methyl-2-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]benzamide
CID 166421201
3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
CID 166422128

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421162) is N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is KQOSVISKGHGEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-17(22)19-14-9-7-13(8-10-14)11-18(23)20-15-5-4-6-16(12-15)21-26(2,24)25/h3-10,12,21H,1,11H2,2H3,(H,19,22)(H,20,23).
What are the key properties of N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 373.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).