N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide

C18H28N2O5S2 — CID 90594284

IUPACN,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cc1
InChIInChI=1S/C18H28N2O5S2/c1-5-20(6-2)27(24,25)16-9-7-15(8-10-16)18(21)19-11-17(12-19)26(22,23)13-14(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyKGQYCLKFOGARSM-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.61
Rot. Bonds8

About N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide

N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide (PubChem CID 90594284) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
PubChem CID90594284
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC NameN,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cc1
InChIInChI=1S/C18H28N2O5S2/c1-5-20(6-2)27(24,25)16-9-7-15(8-10-16)18(21)19-11-17(12-19)26(22,23)13-14(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyKGQYCLKFOGARSM-UHFFFAOYSA-N
XLogP1.61
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
4-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 2316598
ethyl 4-[4-(diethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 9093923
4-(4-cyanopiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 49064767
(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72718948
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594199
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
(3-methoxy-2-methylindazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72719017
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114
4-(3-methylpiperidine-1-carbonyl)-N,N-dipropylbenzenesulfonamide
CID 109061524

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide (CID 90594284) is N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide?
The InChIKey is KGQYCLKFOGARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-5-20(6-2)27(24,25)16-9-7-15(8-10-16)18(21)19-11-17(12-19)26(22,23)13-14(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3.
What are the key properties of N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide?
N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide has a molecular weight of 416.57 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 90594284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).