5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide

C14H18N2O2S — CID 54926307

IUPAC5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCN)cc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C14H18N2O2S/c1-11-4-5-12(3-2-8-15)9-14(11)19(17,18)16-10-13-6-7-13/h4-5,9,13,16H,6-8,10,15H2,1H3
InChIKeyDPVNLIOKKCNIEC-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.99
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide

5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide (PubChem CID 54926307) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
PubChem CID54926307
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCN)cc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C14H18N2O2S/c1-11-4-5-12(3-2-8-15)9-14(11)19(17,18)16-10-13-6-7-13/h4-5,9,13,16H,6-8,10,15H2,1H3
InChIKeyDPVNLIOKKCNIEC-UHFFFAOYSA-N
XLogP0.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide (CID 54926307) is 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide is Cc1ccc(C#CCN)cc1S(=O)(=O)NCC1CC1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide?
The InChIKey is DPVNLIOKKCNIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-4-5-12(3-2-8-15)9-14(11)19(17,18)16-10-13-6-7-13/h4-5,9,13,16H,6-8,10,15H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide?
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide has a molecular weight of 278.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 54926307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).