methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate

C18H17N3O5S — CID 55855583

IUPACmethyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)OC)cc2)c1
InChIInChI=1S/C18H17N3O5S/c1-3-11-19-27(24,25)16-6-4-5-13(12-16)17(22)20-14-7-9-15(10-8-14)21-18(23)26-2/h1,4-10,12,19H,11H2,2H3,(H,20,22)(H,21,23)
InChIKeyJJYMNFGUDKNDLP-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.03
Rot. Bonds6

About methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate

methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate (PubChem CID 55855583) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
PubChem CID55855583
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)OC)cc2)c1
InChIInChI=1S/C18H17N3O5S/c1-3-11-19-27(24,25)16-6-4-5-13(12-16)17(22)20-14-7-9-15(10-8-14)21-18(23)26-2/h1,4-10,12,19H,11H2,2H3,(H,20,22)(H,21,23)
InChIKeyJJYMNFGUDKNDLP-UHFFFAOYSA-N
XLogP2.03
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
N-[4-(propylcarbamoyl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55948886
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46533294
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55767178
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841
N-(2-propan-2-yloxyphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 39498618
3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 60576219
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 29410773
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate (CID 55855583) is methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)OC)cc2)c1.
What is the InChIKey of methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate?
The InChIKey is JJYMNFGUDKNDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-3-11-19-27(24,25)16-6-4-5-13(12-16)17(22)20-14-7-9-15(10-8-14)21-18(23)26-2/h1,4-10,12,19H,11H2,2H3,(H,20,22)(H,21,23).
What are the key properties of methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate?
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate has a molecular weight of 387.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).