3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide

C14H18N2O4S — CID 106917715

IUPAC3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C14H18N2O4S/c1-15-14(18)8-9-16(2)21(19,20)13-7-3-5-12(11-13)6-4-10-17/h3,5,7,11,17H,8-10H2,1-2H3,(H,15,18)
InChIKeyCBCOMONNIUTCNN-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.21
Rot. Bonds5

About 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide

3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide (PubChem CID 106917715) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
PubChem CID106917715
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C14H18N2O4S/c1-15-14(18)8-9-16(2)21(19,20)13-7-3-5-12(11-13)6-4-10-17/h3,5,7,11,17H,8-10H2,1-2H3,(H,15,18)
InChIKeyCBCOMONNIUTCNN-UHFFFAOYSA-N
XLogP-0.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106916938
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 63701055
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60824918
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81062012
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide (CID 106917715) is 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)S(=O)(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide?
The InChIKey is CBCOMONNIUTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-14(18)8-9-16(2)21(19,20)13-7-3-5-12(11-13)6-4-10-17/h3,5,7,11,17H,8-10H2,1-2H3,(H,15,18).
What are the key properties of 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide?
3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide has a molecular weight of 310.38 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106917715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).