N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide

C14H17NO4S — CID 60823808

IUPACN-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC2)cc1C#CCO
InChIInChI=1S/C14H17NO4S/c1-19-14-7-6-13(9-12(14)3-2-8-16)20(17,18)15-10-11-4-5-11/h6-7,9,11,15-16H,4-5,8,10H2,1H3
InChIKeyIFFHHCZBMNDCEA-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.73
Rot. Bonds5

About N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide

N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide (PubChem CID 60823808) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
PubChem CID60823808
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC NameN-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC2)cc1C#CCO
InChIInChI=1S/C14H17NO4S/c1-19-14-7-6-13(9-12(14)3-2-8-16)20(17,18)15-10-11-4-5-11/h6-7,9,11,15-16H,4-5,8,10H2,1H3
InChIKeyIFFHHCZBMNDCEA-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823937
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074
4-methoxy-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736435
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide (CID 60823808) is N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CC2)cc1C#CCO.
What is the InChIKey of N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
The InChIKey is IFFHHCZBMNDCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-14-7-6-13(9-12(14)3-2-8-16)20(17,18)15-10-11-4-5-11/h6-7,9,11,15-16H,4-5,8,10H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide has a molecular weight of 295.36 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 60823808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).