4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide

C13H13N3O3S — CID 62903611

IUPAC4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccon2)ccc1C#CCN
InChIInChI=1S/C13H13N3O3S/c1-10-9-12(5-4-11(10)3-2-7-14)20(17,18)16-13-6-8-19-15-13/h4-6,8-9H,7,14H2,1H3,(H,15,16)
InChIKeyKVCQDHIFAMLLKZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.09
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 62903611) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID62903611
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccon2)ccc1C#CCN
InChIInChI=1S/C13H13N3O3S/c1-10-9-12(5-4-11(10)3-2-7-14)20(17,18)16-13-6-8-19-15-13/h4-6,8-9H,7,14H2,1H3,(H,15,16)
InChIKeyKVCQDHIFAMLLKZ-UHFFFAOYSA-N
XLogP1.09
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 62691664
3-amino-4-bromo-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 113288340
N-(1,2-oxazol-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 51698963
4-(ethylamino)-3-nitro-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62904139
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
3-amino-5-chloro-4-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62904150
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylbenzenesulfonamide
CID 60814463
N-(1,2-oxazol-3-yl)-4-(propylamino)benzenesulfonamide
CID 62904312
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
3-amino-2,5,6-trimethyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 106504809
2-(ethylamino)-N-(1,2-oxazol-3-yl)pyrimidine-5-sulfonamide
CID 62902362
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1,2-oxazole-3-carboxamide
CID 82766056

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide (CID 62903611) is 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccon2)ccc1C#CCN.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is KVCQDHIFAMLLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-10-9-12(5-4-11(10)3-2-7-14)20(17,18)16-13-6-8-19-15-13/h4-6,8-9H,7,14H2,1H3,(H,15,16).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 291.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 62903611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).