N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide

C21H21FN4O3S — CID 166429643

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
SMILESC#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)N=N1
InChIInChI=1S/C21H21FN4O3S/c1-3-4-11-21(25-26-21)12-13-23-20(27)19-14-18(10-5-15(19)2)30(28,29)24-17-8-6-16(22)7-9-17/h1,5-10,14,24H,4,11-13H2,2H3,(H,23,27)
InChIKeyCSWKSXSEPKJSLP-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.63
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide (PubChem CID 166429643) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
PubChem CID166429643
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
SMILESC#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)N=N1
InChIInChI=1S/C21H21FN4O3S/c1-3-4-11-21(25-26-21)12-13-23-20(27)19-14-18(10-5-15(19)2)30(28,29)24-17-8-6-16(22)7-9-17/h1,5-10,14,24H,4,11-13H2,2H3,(H,23,27)
InChIKeyCSWKSXSEPKJSLP-UHFFFAOYSA-N
XLogP3.63
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9300111
propan-2-yl 2-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]acetate
CID 56536507
N-[2-(2-fluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 31282050
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 9473851
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
methyl 6-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]hexanoate
CID 43004196
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 43019329
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 55347598
5-[(4-fluorophenyl)sulfamoyl]-N-(1-methoxypropan-2-yl)-2-methylbenzamide
CID 18170796
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 2348802
5-[(4-fluorophenyl)sulfamoyl]-N,N-bis(2-methoxyethyl)-2-methylbenzamide
CID 43010418
N-[1-(3,4-difluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 43010637

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide (CID 166429643) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide is C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
The InChIKey is CSWKSXSEPKJSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-3-4-11-21(25-26-21)12-13-23-20(27)19-14-18(10-5-15(19)2)30(28,29)24-17-8-6-16(22)7-9-17/h1,5-10,14,24H,4,11-13H2,2H3,(H,23,27).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide has a molecular weight of 428.49 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 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]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide is sourced from PubChem (CID 166429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).