N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide

C21H23N3O4S — CID 133255378

IUPACN-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-18-9-3-15(4-10-18)19(24-29(2,26)27)13-20(25)23-17-7-5-16(6-8-17)21(14-22)11-12-21/h3-10,19,24H,11-13H2,1-2H3,(H,23,25)
InChIKeyUWASZLFYIFLBEB-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.87
Rot. Bonds8

About N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide

N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide (PubChem CID 133255378) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
PubChem CID133255378
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-18-9-3-15(4-10-18)19(24-29(2,26)27)13-20(25)23-17-7-5-16(6-8-17)21(14-22)11-12-21/h3-10,19,24H,11-13H2,1-2H3,(H,23,25)
InChIKeyUWASZLFYIFLBEB-UHFFFAOYSA-N
XLogP2.87
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 133255422
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349
(3R)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-phenoxyphenyl)propanamide
CID 100784435
(3S)-N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784326
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(3-methylphenyl)propanamide
CID 100784306
N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255363
(3R)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]propanamide
CID 100784150
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
(3R)-N-(2,4-dimethoxyphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784438
N-tert-butyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133241816
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100784179
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-phenoxyphenyl)propanamide
CID 133255173

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide (CID 133255378) is N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The InChIKey is UWASZLFYIFLBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-18-9-3-15(4-10-18)19(24-29(2,26)27)13-20(25)23-17-7-5-16(6-8-17)21(14-22)11-12-21/h3-10,19,24H,11-13H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 133255378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).