N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide

C18H23N5O3S — CID 146603323

IUPACN-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
SMILESC#CCCC1(CCC(=O)N(C)Cc2ccc(S(N)(=O)=NC(C)=O)cc2)N=N1
InChIInChI=1S/C18H23N5O3S/c1-4-5-11-18(21-22-18)12-10-17(25)23(3)13-15-6-8-16(9-7-15)27(19,26)20-14(2)24/h1,6-9H,5,10-13H2,2-3H3,(H2,19,20,24,26)
InChIKeyILEDWRQVKLMFNC-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.25
Rot. Bonds8

About N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide

N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide (PubChem CID 146603323) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
PubChem CID146603323
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC NameN-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
SMILESC#CCCC1(CCC(=O)N(C)Cc2ccc(S(N)(=O)=NC(C)=O)cc2)N=N1
InChIInChI=1S/C18H23N5O3S/c1-4-5-11-18(21-22-18)12-10-17(25)23(3)13-15-6-8-16(9-7-15)27(19,26)20-14(2)24/h1,6-9H,5,10-13H2,2-3H3,(H2,19,20,24,26)
InChIKeyILEDWRQVKLMFNC-UHFFFAOYSA-N
XLogP2.25
TPSA117.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 153465028
N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide
CID 137443192
N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide
CID 160538796
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166418818
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 166417713
3-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-yl-N-[(2-pyridin-2-ylphenyl)methyl]propanamide
CID 154783646
3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide
CID 166430503
1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one
CID 161409109
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-cyano-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 94688472
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The IUPAC name of N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide (CID 146603323) is N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide is C#CCCC1(CCC(=O)N(C)Cc2ccc(S(N)(=O)=NC(C)=O)cc2)N=N1.
What is the InChIKey of N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The InChIKey is ILEDWRQVKLMFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-4-5-11-18(21-22-18)12-10-17(25)23(3)13-15-6-8-16(9-7-15)27(19,26)20-14(2)24/h1,6-9H,5,10-13H2,2-3H3,(H2,19,20,24,26).
What are the key properties of N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide has a molecular weight of 389.48 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide is sourced from PubChem (CID 146603323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).