6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide

C21H28ClN3O6S — CID 89101632

IUPAC6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)N(CC)OC)c2O)c(=O)c1=O)C1CC[C@@H](C)O1
InChIInChI=1S/C21H28ClN3O6S/c1-5-13(15-10-7-11(3)31-15)23-16-17(20(28)19(16)27)24-14-9-8-12(22)21(18(14)26)32(29)25(6-2)30-4/h8-9,11,13,15,23-24,26H,5-7,10H2,1-4H3/t11-,13-,15?,32?/m1/s1
InChIKeyIVQBJOXVQFZQLP-YBWMCDJKSA-N
MW485.99 g/mol
LogP3.05
Rot. Bonds10

About 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide

6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide (PubChem CID 89101632) has the molecular formula C21H28ClN3O6S and a molecular weight of 485.99 g/mol. Its IUPAC name is 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide
PubChem CID89101632
Molecular FormulaC21H28ClN3O6S
Molecular Weight485.99 g/mol
Exact Mass485.14
IUPAC Name6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)N(CC)OC)c2O)c(=O)c1=O)C1CC[C@@H](C)O1
InChIInChI=1S/C21H28ClN3O6S/c1-5-13(15-10-7-11(3)31-15)23-16-17(20(28)19(16)27)24-14-9-8-12(22)21(18(14)26)32(29)25(6-2)30-4/h8-9,11,13,15,23-24,26H,5-7,10H2,1-4H3/t11-,13-,15?,32?/m1/s1
InChIKeyIVQBJOXVQFZQLP-YBWMCDJKSA-N
XLogP3.05
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide?
The IUPAC name of 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide (CID 89101632) is 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide.
What is the SMILES notation for 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide?
The canonical SMILES for 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)N(CC)OC)c2O)c(=O)c1=O)C1CC[C@@H](C)O1.
What is the InChIKey of 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide?
The InChIKey is IVQBJOXVQFZQLP-YBWMCDJKSA-N. The full InChI is InChI=1S/C21H28ClN3O6S/c1-5-13(15-10-7-11(3)31-15)23-16-17(20(28)19(16)27)24-14-9-8-12(22)21(18(14)26)32(29)25(6-2)30-4/h8-9,11,13,15,23-24,26H,5-7,10H2,1-4H3/t11-,13-,15?,32?/m1/s1.
What are the key properties of 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide?
6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide has a molecular weight of 485.99 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide is sourced from PubChem (CID 89101632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).