4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide

C14H17ClN2O3S — CID 60843632

IUPAC4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NC2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c15-13-10-11(2-1-7-16)3-4-14(13)21(18,19)17-12-5-8-20-9-6-12/h3-4,10,12,17H,5-9,16H2
InChIKeyCVZPGAZBFUUICI-UHFFFAOYSA-N
MW328.82 g/mol
LogP1.11
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 60843632) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide
PubChem CID60843632
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NC2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c15-13-10-11(2-1-7-16)3-4-14(13)21(18,19)17-12-5-8-20-9-6-12/h3-4,10,12,17H,5-9,16H2
InChIKeyCVZPGAZBFUUICI-UHFFFAOYSA-N
XLogP1.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.11
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

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
CID 80713056
2-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60824580
2-chloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726925
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114550771
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096
5-amino-2-chloro-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 61111911
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
CID 61466088
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-ethylacetamide
CID 60845347
4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60844317
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide (CID 60843632) is 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NC2CCOCC2)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is CVZPGAZBFUUICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-13-10-11(2-1-7-16)3-4-14(13)21(18,19)17-12-5-8-20-9-6-12/h3-4,10,12,17H,5-9,16H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 328.82 g/mol, XLogP of 1.11, 3 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)-2-chloro-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 60843632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).