N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide

C17H17N3O3S2 — CID 146249081

IUPACN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-23-16-5-2-12(3-6-16)13-4-7-17(18-10-13)25(21,22)20-15-8-14(9-15)19-11-24/h2-7,10,14-15,20H,8-9H2,1H3
InChIKeyYKOLLURPZYKVQY-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.67
Rot. Bonds6

About N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide

N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide (PubChem CID 146249081) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide
PubChem CID146249081
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-23-16-5-2-12(3-6-16)13-4-7-17(18-10-13)25(21,22)20-15-8-14(9-15)19-11-24/h2-7,10,14-15,20H,8-9H2,1H3
InChIKeyYKOLLURPZYKVQY-UHFFFAOYSA-N
XLogP2.67
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 688003
4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 809740
5-ethoxy-2,4-dimethyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 977109
4-Methoxy-3-methyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 741472
4-Ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 741474
1-(1-((4-Methoxyphenyl)sulfonyl)-5-phenyl-1H-pyrrol-3-yl)-N-methylmethanamine
CID 46866596
4-Methoxy-biphenyl-3-sulfonic acid pyridin-3-ylamide
CID 56684231
1-{1-[(3-Methoxyphenyl)sulfonyl]-5-phenyl-1H-pyrrol-3-yl}-N-methylmethanamine hydrochloride
CID 57522143
N-[(2,2-dimethylchromen-6-yl)methyl]-N-propan-2-ylpyridine-2-sulfonamide
CID 60201924
1-{1-[(4-Methoxyphenyl)sulfonyl]-5-phenyl-1H-pyrrol-3-yl}-N-methylmethanamine hydrochloride
CID 66924724
1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67083994
1,1,1-trifluoro-N-[3-(4-methoxyphenyl)pyridin-4-yl]methanesulfonamide
CID 137634324

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide (CID 146249081) is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide is COc1ccc(-c2ccc(S(=O)(=O)NC3CC(N=C=S)C3)nc2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide?
The InChIKey is YKOLLURPZYKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-23-16-5-2-12(3-6-16)13-4-7-17(18-10-13)25(21,22)20-15-8-14(9-15)19-11-24/h2-7,10,14-15,20H,8-9H2,1H3.
What are the key properties of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide?
N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide has a molecular weight of 375.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyridine-2-sulfonamide is sourced from PubChem (CID 146249081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).