N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol

C20H23NO5S — CID 141482912

IUPACN-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol
SMILESCC#CO.COc1ccc(C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S.C3H4O/c1-13-3-9-16(10-4-13)23(20,21)18-12-11-17(19)14-5-7-15(22-2)8-6-14;1-2-3-4/h3-10,18H,11-12H2,1-2H3;4H,1H3
InChIKeyRFYMSARGSNOQSD-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.89
Rot. Bonds7

About N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol

N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol (PubChem CID 141482912) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol
PubChem CID141482912
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC NameN-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol
SMILESCC#CO.COc1ccc(C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S.C3H4O/c1-13-3-9-16(10-4-13)23(20,21)18-12-11-17(19)14-5-7-15(22-2)8-6-14;1-2-3-4/h3-10,18H,11-12H2,1-2H3;4H,1H3
InChIKeyRFYMSARGSNOQSD-UHFFFAOYSA-N
XLogP2.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.89
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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227758
3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 17192561
6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid
CID 18725228
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30763967
N-[2,2-bis(4-methoxyphenyl)ethenyl]-4-methylbenzenesulfonamide
CID 122398695
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 5154817
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192613
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol?
The IUPAC name of N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol (CID 141482912) is N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol?
The canonical SMILES for N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol is CC#CO.COc1ccc(C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol?
The InChIKey is RFYMSARGSNOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S.C3H4O/c1-13-3-9-16(10-4-13)23(20,21)18-12-11-17(19)14-5-7-15(22-2)8-6-14;1-2-3-4/h3-10,18H,11-12H2,1-2H3;4H,1H3.
What are the key properties of N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol?
N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol has a molecular weight of 389.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol is sourced from PubChem (CID 141482912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).