6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide

C25H34ClN3O6S — CID 130429266

IUPAC6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2O)c(=O)c1=O)[C@@]1(C)CCC(C)(C)O1
InChIInChI=1S/C25H34ClN3O6S/c1-5-17(25(4)13-12-24(2,3)35-25)28-19-18(21(31)22(19)32)27-16-11-10-15(26)23(20(16)30)36(33,34)29-14-8-6-7-9-14/h10-11,14,17,27-30H,5-9,12-13H2,1-4H3/t17-,25-/m1/s1
InChIKeyOHCDCORNWHRERT-CRICUBBOSA-N
MW540.08 g/mol
LogP4.14
Rot. Bonds9

About 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide

6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide (PubChem CID 130429266) has the molecular formula C25H34ClN3O6S and a molecular weight of 540.08 g/mol. Its IUPAC name is 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide
PubChem CID130429266
Molecular FormulaC25H34ClN3O6S
Molecular Weight540.08 g/mol
Exact Mass539.19
IUPAC Name6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2O)c(=O)c1=O)[C@@]1(C)CCC(C)(C)O1
InChIInChI=1S/C25H34ClN3O6S/c1-5-17(25(4)13-12-24(2,3)35-25)28-19-18(21(31)22(19)32)27-16-11-10-15(26)23(20(16)30)36(33,34)29-14-8-6-7-9-14/h10-11,14,17,27-30H,5-9,12-13H2,1-4H3/t17-,25-/m1/s1
InChIKeyOHCDCORNWHRERT-CRICUBBOSA-N
XLogP4.14
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.08
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide?
The IUPAC name of 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide (CID 130429266) is 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2O)c(=O)c1=O)[C@@]1(C)CCC(C)(C)O1.
What is the InChIKey of 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide?
The InChIKey is OHCDCORNWHRERT-CRICUBBOSA-N. The full InChI is InChI=1S/C25H34ClN3O6S/c1-5-17(25(4)13-12-24(2,3)35-25)28-19-18(21(31)22(19)32)27-16-11-10-15(26)23(20(16)30)36(33,34)29-14-8-6-7-9-14/h10-11,14,17,27-30H,5-9,12-13H2,1-4H3/t17-,25-/m1/s1.
What are the key properties of 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide?
6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide has a molecular weight of 540.08 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 130429266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).