3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide

C20H19N3O4S — CID 103597898

IUPAC3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)C=Cc3ccc(S(=O)(=O)NC4CC4)cc3)cc2o1
InChIInChI=1S/C20H19N3O4S/c1-13-21-18-10-7-16(12-19(18)27-13)22-20(24)11-4-14-2-8-17(9-3-14)28(25,26)23-15-5-6-15/h2-4,7-12,15,23H,5-6H2,1H3,(H,22,24)
InChIKeyBCJGEZXDJMQQSD-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.23
Rot. Bonds6

About 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide

3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide (PubChem CID 103597898) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide
PubChem CID103597898
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)C=Cc3ccc(S(=O)(=O)NC4CC4)cc3)cc2o1
InChIInChI=1S/C20H19N3O4S/c1-13-21-18-10-7-16(12-19(18)27-13)22-20(24)11-4-14-2-8-17(9-3-14)28(25,26)23-15-5-6-15/h2-4,7-12,15,23H,5-6H2,1H3,(H,22,24)
InChIKeyBCJGEZXDJMQQSD-UHFFFAOYSA-N
XLogP3.23
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide
CID 103597812
3-(cyclopropylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 37040498
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 3456876
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 19164284
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54561382
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 55965004
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
N-cyclopropyl-2-methyl-1,3-benzoxazol-6-amine
CID 83483514
4-acetyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729102
2-[(2-methyl-1,3-benzoxazol-6-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974727
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547389
N-(2-methyl-1,3-benzoxazol-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729021

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide?
The IUPAC name of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide (CID 103597898) is 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide?
The canonical SMILES for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide is Cc1nc2ccc(NC(=O)C=Cc3ccc(S(=O)(=O)NC4CC4)cc3)cc2o1.
What is the InChIKey of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide?
The InChIKey is BCJGEZXDJMQQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-21-18-10-7-16(12-19(18)27-13)22-20(24)11-4-14-2-8-17(9-3-14)28(25,26)23-15-5-6-15/h2-4,7-12,15,23H,5-6H2,1H3,(H,22,24).
What are the key properties of 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide?
3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide has a molecular weight of 397.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide is sourced from PubChem (CID 103597898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).