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

C15H19NO4S — CID 60824012

IUPACN-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC2)cc1C#CCO
InChIInChI=1S/C15H19NO4S/c1-20-15-8-7-14(10-13(15)6-3-9-17)21(18,19)16-11-12-4-2-5-12/h7-8,10,12,16-17H,2,4-5,9,11H2,1H3
InChIKeyBNKBFVJYYHMCSR-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.12
Rot. Bonds5

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

N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide (PubChem CID 60824012) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
PubChem CID60824012
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameN-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC2)cc1C#CCO
InChIInChI=1S/C15H19NO4S/c1-20-15-8-7-14(10-13(15)6-3-9-17)21(18,19)16-11-12-4-2-5-12/h7-8,10,12,16-17H,2,4-5,9,11H2,1H3
InChIKeyBNKBFVJYYHMCSR-UHFFFAOYSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.12
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-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
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
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 80584078
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
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

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide (CID 60824012) is N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCC2)cc1C#CCO.
What is the InChIKey of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
The InChIKey is BNKBFVJYYHMCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-15-8-7-14(10-13(15)6-3-9-17)21(18,19)16-11-12-4-2-5-12/h7-8,10,12,16-17H,2,4-5,9,11H2,1H3.
What are the key properties of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide?
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 60824012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).