4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol

C14H20N2O4S — CID 114816406

IUPAC4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
SMILESCOCCNS(=O)(=O)Nc1ccc(C#CCCO)cc1C
InChIInChI=1S/C14H20N2O4S/c1-12-11-13(5-3-4-9-17)6-7-14(12)16-21(18,19)15-8-10-20-2/h6-7,11,15-17H,4,8-10H2,1-2H3
InChIKeyYDTVKLUJUJVDJW-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.62
Rot. Bonds7

About 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol

4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 114816406) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
PubChem CID114816406
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
SMILESCOCCNS(=O)(=O)Nc1ccc(C#CCCO)cc1C
InChIInChI=1S/C14H20N2O4S/c1-12-11-13(5-3-4-9-17)6-7-14(12)16-21(18,19)15-8-10-20-2/h6-7,11,15-17H,4,8-10H2,1-2H3
InChIKeyYDTVKLUJUJVDJW-UHFFFAOYSA-N
XLogP0.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114811753
3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
CID 114811692
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553
3-methoxy-4-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815180
1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
CID 114815107
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456844
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 114816706
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol (CID 114816406) is 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol is COCCNS(=O)(=O)Nc1ccc(C#CCCO)cc1C.
What is the InChIKey of 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is YDTVKLUJUJVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-12-11-13(5-3-4-9-17)6-7-14(12)16-21(18,19)15-8-10-20-2/h6-7,11,15-17H,4,8-10H2,1-2H3.
What are the key properties of 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 312.39 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 114816406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).