N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide

C15H19NO4S — CID 60844420

IUPACN-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(C#CCCO)cc1S(=O)(=O)N(C)C1CC1
InChIInChI=1S/C15H19NO4S/c1-16(13-7-8-13)21(18,19)15-11-12(5-3-4-10-17)6-9-14(15)20-2/h6,9,11,13,17H,4,7-8,10H2,1-2H3
InChIKeyCOQJPDDGSTUMAN-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.21
Rot. Bonds5

About N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide

N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 60844420) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
PubChem CID60844420
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameN-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(C#CCCO)cc1S(=O)(=O)N(C)C1CC1
InChIInChI=1S/C15H19NO4S/c1-16(13-7-8-13)21(18,19)15-11-12(5-3-4-10-17)6-9-14(15)20-2/h6,9,11,13,17H,4,7-8,10H2,1-2H3
InChIKeyCOQJPDDGSTUMAN-UHFFFAOYSA-N
XLogP1.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
CID 115408389
N-cyclopropyl-4-methoxy-N,2,5-trimethylbenzenesulfonamide
CID 47304826
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
N-[3-[cyclohexyl(methyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 17402561
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
N-cyclopentyl-5-(4-hydroxybut-1-ynyl)-2-methylbenzenesulfonamide
CID 60824735
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide (CID 60844420) is N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide is COc1ccc(C#CCCO)cc1S(=O)(=O)N(C)C1CC1.
What is the InChIKey of N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is COQJPDDGSTUMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-16(13-7-8-13)21(18,19)15-11-12(5-3-4-10-17)6-9-14(15)20-2/h6,9,11,13,17H,4,7-8,10H2,1-2H3.
What are the key properties of N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 60844420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).