4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide

C16H22N2O2S — CID 61440025

IUPAC4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C16H22N2O2S/c1-2-12-18(13-15-5-6-15)21(19,20)16-9-7-14(8-10-16)4-3-11-17/h7-10,15H,2,5-6,11-13,17H2,1H3
InChIKeyBYKQGKCOBGEYMZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.81
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide (PubChem CID 61440025) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
PubChem CID61440025
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C16H22N2O2S/c1-2-12-18(13-15-5-6-15)21(19,20)16-9-7-14(8-10-16)4-3-11-17/h7-10,15H,2,5-6,11-13,17H2,1H3
InChIKeyBYKQGKCOBGEYMZ-UHFFFAOYSA-N
XLogP1.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
N-(cyclopropylmethyl)-4-ethyl-N-propylbenzenesulfonamide
CID 3449691
N-(cyclopropylmethyl)-4-propan-2-yl-N-propylbenzenesulfonamide
CID 55353366
N-(cyclopropylmethyl)-4-pentan-3-yl-N-propylbenzenesulfonamide
CID 146213720
3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 115328827
4-(3-aminoprop-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860978
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-4-sulfonamide
CID 47267555
N-(cyclopropylmethyl)-2-[(2R)-2-hydroxypropanoyl]-N-propyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70775255
N-(cyclopropylmethyl)-2,6-difluoro-N-propylbenzenesulfonamide
CID 78787052
N-(cyclopropylmethyl)-3-(1-hydroxypropyl)-N-propylbenzenesulfonamide
CID 61444156
4-cyano-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608397

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide (CID 61440025) is 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide is CCCN(CC1CC1)S(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
The InChIKey is BYKQGKCOBGEYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-12-18(13-15-5-6-15)21(19,20)16-9-7-14(8-10-16)4-3-11-17/h7-10,15H,2,5-6,11-13,17H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 61440025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).