4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide

C16H16N2O2S — CID 60844614

IUPAC4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C16H16N2O2S/c1-18(15-7-3-2-4-8-15)21(19,20)16-11-9-14(10-12-16)6-5-13-17/h2-4,7-12H,13,17H2,1H3
InChIKeyMDYCCAWVLSFKCJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.82
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 60844614) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide
PubChem CID60844614
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C16H16N2O2S/c1-18(15-7-3-2-4-8-15)21(19,20)16-11-9-14(10-12-16)6-5-13-17/h2-4,7-12H,13,17H2,1H3
InChIKeyMDYCCAWVLSFKCJ-UHFFFAOYSA-N
XLogP1.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.82
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

4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
4-(3-aminoprop-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860978
N,N-diphenylbenzenesulfonamide;N-methyl-N-phenylbenzenesulfonamide
CID 158565705
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488
N-methyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 802691
2-[4-[methyl(phenyl)sulfamoyl]phenyl]acetic acid
CID 43440325
4-[(2R)-butan-2-yl]-N-methyl-N-phenylbenzenesulfonamide
CID 925037
4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64517941
N-(1-aminopropan-2-yl)-N-methyl-4-[methyl(phenyl)sulfamoyl]benzamide
CID 119583533
4-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 61440025
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
N-methyl-N-phenyl-4-(propan-2-ylamino)benzenesulfonamide
CID 110827096

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide (CID 60844614) is 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is MDYCCAWVLSFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-18(15-7-3-2-4-8-15)21(19,20)16-11-9-14(10-12-16)6-5-13-17/h2-4,7-12H,13,17H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 1.82, 3 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-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 60844614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).