2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide

C20H32N2O5S2 — CID 72719000

IUPAC2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1C
InChIInChI=1S/C20H32N2O5S2/c1-13(2)12-28(24,25)18-10-22(11-18)19(23)7-8-21-29(26,27)20-16(5)14(3)9-15(4)17(20)6/h9,13,18,21H,7-8,10-12H2,1-6H3
InChIKeyMKVHNMNNWAIZIB-UHFFFAOYSA-N
MW444.62 g/mol
LogP1.87
Rot. Bonds8

About 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide

2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 72719000) has the molecular formula C20H32N2O5S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID72719000
Molecular FormulaC20H32N2O5S2
Molecular Weight444.62 g/mol
Exact Mass444.18
IUPAC Name2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1C
InChIInChI=1S/C20H32N2O5S2/c1-13(2)12-28(24,25)18-10-22(11-18)19(23)7-8-21-29(26,27)20-16(5)14(3)9-15(4)17(20)6/h9,13,18,21H,7-8,10-12H2,1-6H3
InChIKeyMKVHNMNNWAIZIB-UHFFFAOYSA-N
XLogP1.87
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 72719000) is 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1C.
What is the InChIKey of 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is MKVHNMNNWAIZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S2/c1-13(2)12-28(24,25)18-10-22(11-18)19(23)7-8-21-29(26,27)20-16(5)14(3)9-15(4)17(20)6/h9,13,18,21H,7-8,10-12H2,1-6H3.
What are the key properties of 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 444.62 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-N-[3-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 72719000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).