4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

C14H17FN2O3S — CID 116529477

IUPAC4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)N(CCO)C2CC2)c(F)c1
InChIInChI=1S/C14H17FN2O3S/c15-13-10-11(2-1-7-16)3-6-14(13)21(19,20)17(8-9-18)12-4-5-12/h3,6,10,12,18H,4-5,7-9,16H2
InChIKeyKXLQPAPOUAQOOH-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.28
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 116529477) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID116529477
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)N(CCO)C2CC2)c(F)c1
InChIInChI=1S/C14H17FN2O3S/c15-13-10-11(2-1-7-16)3-6-14(13)21(19,20)17(8-9-18)12-4-5-12/h3,6,10,12,18H,4-5,7-9,16H2
InChIKeyKXLQPAPOUAQOOH-UHFFFAOYSA-N
XLogP0.28
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.28
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

N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529017
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102868308
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
4-(3-aminoprop-1-ynyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 116529347
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577535
4-bromo-N-cyclobutyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675823
N-cyclopropyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577623
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-ethyl-2-methylbenzenesulfonamide
CID 60846231
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 116529526
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
N-cyclopropyl-4-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 43577627

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (CID 116529477) is 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)N(CCO)C2CC2)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is KXLQPAPOUAQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-13-10-11(2-1-7-16)3-6-14(13)21(19,20)17(8-9-18)12-4-5-12/h3,6,10,12,18H,4-5,7-9,16H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 116529477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).