4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide

C11H14N2O3S — CID 81438222

IUPAC4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C11H14N2O3S/c1-3-4-7-13-17(14,15)9-5-6-10(12)11(8-9)16-2/h1,5-6,8,13H,4,7,12H2,2H3
InChIKeyXITBBVHZSSEAHL-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.58
Rot. Bonds5

About 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide

4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide (PubChem CID 81438222) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide
PubChem CID81438222
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C11H14N2O3S/c1-3-4-7-13-17(14,15)9-5-6-10(12)11(8-9)16-2/h1,5-6,8,13H,4,7,12H2,2H3
InChIKeyXITBBVHZSSEAHL-UHFFFAOYSA-N
XLogP0.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
4-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81437876
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
N-but-3-ynyl-3-methoxybenzenesulfonamide
CID 90537996
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
4-amino-N-[2-(furan-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 81438347
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616
4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106034908
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
2-methoxy-4-propylsulfonylaniline
CID 15153318

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide (CID 81438222) is 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide is C#CCCNS(=O)(=O)c1ccc(N)c(OC)c1.
What is the InChIKey of 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide?
The InChIKey is XITBBVHZSSEAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-4-7-13-17(14,15)9-5-6-10(12)11(8-9)16-2/h1,5-6,8,13H,4,7,12H2,2H3.
What are the key properties of 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide?
4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide has a molecular weight of 254.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide is sourced from PubChem (CID 81438222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).