4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide

C23H21N3O3S — CID 39476642

IUPAC4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NN(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-17-24-30(28,29)22-15-13-20(14-16-22)23(27)25-26(21-11-7-4-8-12-21)18-19-9-5-3-6-10-19/h1,3-16,24H,17-18H2,(H,25,27)
InChIKeyKXQJKEAOCAVDSB-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.95
Rot. Bonds8

About 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide

4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 39476642) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID39476642
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NN(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-17-24-30(28,29)22-15-13-20(14-16-22)23(27)25-26(21-11-7-4-8-12-21)18-19-9-5-3-6-10-19/h1,3-16,24H,17-18H2,(H,25,27)
InChIKeyKXQJKEAOCAVDSB-UHFFFAOYSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-propyl-4-(prop-2-ynylsulfamoyl)benzamide
CID 31741575
N-[[4-(dimethylamino)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33318428
N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55694556
N-(1-phenylethyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297156
N-[2-(dimethylamino)-2-phenylethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297941
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
N-(2-anilino-2-oxoethyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55837048
N-[(4-phenoxyphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60618856
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43073846
N-(2-fluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314164
N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 38295775
N-[cyclopropyl(phenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 51334368

Frequently Asked Questions

What is the IUPAC name of 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide (CID 39476642) is 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)NN(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is KXQJKEAOCAVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-17-24-30(28,29)22-15-13-20(14-16-22)23(27)25-26(21-11-7-4-8-12-21)18-19-9-5-3-6-10-19/h1,3-16,24H,17-18H2,(H,25,27).
What are the key properties of 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-benzylanilino)carbamoyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 39476642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).