(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C20H26N2O3S — CID 31242188

IUPAC(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3S/c1-26(24,25)22-18-5-2-14(3-6-18)4-7-19(23)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-7,15-17,22H,8-13H2,1H3,(H,21,23)/b7-4+
InChIKeyZJDSLBHTDYEVOR-QPJJXVBHSA-N
MW374.51 g/mol
LogP3.16
Rot. Bonds5

About (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 31242188) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID31242188
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3S/c1-26(24,25)22-18-5-2-14(3-6-18)4-7-19(23)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-7,15-17,22H,8-13H2,1H3,(H,21,23)/b7-4+
InChIKeyZJDSLBHTDYEVOR-QPJJXVBHSA-N
XLogP3.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530
(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide
CID 118712241
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51334157
(E)-N-(1-adamantyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26910618
N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78573727
N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
CID 35619967
N-(1-adamantyl)but-2-enamide
CID 78906637
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
CID 91942717

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 31242188) is (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is ZJDSLBHTDYEVOR-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-26(24,25)22-18-5-2-14(3-6-18)4-7-19(23)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-7,15-17,22H,8-13H2,1H3,(H,21,23)/b7-4+.
What are the key properties of (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 374.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 31242188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).