4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline

C14H21N3O3S — CID 114816553

IUPAC4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
SMILESCCc1cc(C#CCN)ccc1NS(=O)(=O)NCCOC
InChIInChI=1S/C14H21N3O3S/c1-3-13-11-12(5-4-8-15)6-7-14(13)17-21(18,19)16-9-10-20-2/h6-7,11,16-17H,3,8-10,15H2,1-2H3
InChIKeyORPCQJNZSRPSKD-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.45
Rot. Bonds7

About 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline

4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline (PubChem CID 114816553) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
PubChem CID114816553
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
SMILESCCc1cc(C#CCN)ccc1NS(=O)(=O)NCCOC
InChIInChI=1S/C14H21N3O3S/c1-3-13-11-12(5-4-8-15)6-7-14(13)17-21(18,19)16-9-10-20-2/h6-7,11,16-17H,3,8-10,15H2,1-2H3
InChIKeyORPCQJNZSRPSKD-UHFFFAOYSA-N
XLogP0.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.45
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

3-[3-ethyl-4-(propylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812000
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropane-2-sulfonamide
CID 81287349
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82834855
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methoxypropanamide
CID 81292865
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812002
3-methoxy-4-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815180
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816545
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816543
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
CID 114815107

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline (CID 114816553) is 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline is CCc1cc(C#CCN)ccc1NS(=O)(=O)NCCOC.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline?
The InChIKey is ORPCQJNZSRPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-13-11-12(5-4-8-15)6-7-14(13)17-21(18,19)16-9-10-20-2/h6-7,11,16-17H,3,8-10,15H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline?
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline has a molecular weight of 311.41 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline is sourced from PubChem (CID 114816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).