2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide

C11H13BrN2O2S — CID 114159863

IUPAC2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H13BrN2O2S/c1-2-3-4-7-14-17(15,16)11-6-5-9(12)8-10(11)13/h1,5-6,8,14H,3-4,7,13H2
InChIKeyMWCCYEGFFDVHRJ-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.72
Rot. Bonds5

About 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide

2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide (PubChem CID 114159863) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
PubChem CID114159863
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H13BrN2O2S/c1-2-3-4-7-14-17(15,16)11-6-5-9(12)8-10(11)13/h1,5-6,8,14H,3-4,7,13H2
InChIKeyMWCCYEGFFDVHRJ-UHFFFAOYSA-N
XLogP1.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
CID 106219873
4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
CID 106219913
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860
2-amino-4-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425720
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
4-[(2-amino-5-bromophenyl)sulfonylamino]butanamide
CID 54888437
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
2-amino-4-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 43257668

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide (CID 114159863) is 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is MWCCYEGFFDVHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-3-4-7-14-17(15,16)11-6-5-9(12)8-10(11)13/h1,5-6,8,14H,3-4,7,13H2.
What are the key properties of 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide?
2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 114159863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).