N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide

C18H19F2N3O3S — CID 166416665

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide
SMILESC#CCCC1(CCNC(=O)c2c(F)ccc(S(=O)(=O)CC3CC3)c2F)N=N1
InChIInChI=1S/C18H19F2N3O3S/c1-2-3-8-18(22-23-18)9-10-21-17(24)15-13(19)6-7-14(16(15)20)27(25,26)11-12-4-5-12/h1,6-7,12H,3-5,8-11H2,(H,21,24)
InChIKeyAPSPODPDHQQVJA-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.84
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide (PubChem CID 166416665) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide
PubChem CID166416665
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide
SMILESC#CCCC1(CCNC(=O)c2c(F)ccc(S(=O)(=O)CC3CC3)c2F)N=N1
InChIInChI=1S/C18H19F2N3O3S/c1-2-3-8-18(22-23-18)9-10-21-17(24)15-13(19)6-7-14(16(15)20)27(25,26)11-12-4-5-12/h1,6-7,12H,3-5,8-11H2,(H,21,24)
InChIKeyAPSPODPDHQQVJA-UHFFFAOYSA-N
XLogP2.84
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.84
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

3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide
CID 122151370
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
CID 166416549
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 166419184
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
CID 166416567
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide
CID 166410056
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-pyrrolidin-2-yl-1H-pyrazole-3-carboxamide
CID 166430165
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 167947054

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide (CID 166416665) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide is C#CCCC1(CCNC(=O)c2c(F)ccc(S(=O)(=O)CC3CC3)c2F)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide?
The InChIKey is APSPODPDHQQVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-2-3-8-18(22-23-18)9-10-21-17(24)15-13(19)6-7-14(16(15)20)27(25,26)11-12-4-5-12/h1,6-7,12H,3-5,8-11H2,(H,21,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide has a molecular weight of 395.43 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide is sourced from PubChem (CID 166416665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).