4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid

C33H40ClN3O7S — CID 155779459

IUPAC4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(CN(Cc2ccc(S(=O)(=O)O)cc2)C(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C33H40ClN3O7S/c1-19-15-20(2)35-31(38)27(19)18-37(17-22-7-13-25(14-8-22)45(40,41)42)32(39)26-16-28(34)30-29(21(26)3)43-33(4,44-30)23-9-11-24(12-10-23)36(5)6/h7-8,13-16,23-24H,9-12,17-18H2,1-6H3,(H,35,38)(H,40,41,42)/t23?,24?,33-/m1/s1
InChIKeyCXKKCUIIUCXXKI-KVEAWRJYSA-N
MW658.22 g/mol
LogP5.65
Rot. Bonds8

About 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid

4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid (PubChem CID 155779459) has the molecular formula C33H40ClN3O7S and a molecular weight of 658.22 g/mol. Its IUPAC name is 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid
PubChem CID155779459
Molecular FormulaC33H40ClN3O7S
Molecular Weight658.22 g/mol
Exact Mass657.23
IUPAC Name4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(CN(Cc2ccc(S(=O)(=O)O)cc2)C(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C33H40ClN3O7S/c1-19-15-20(2)35-31(38)27(19)18-37(17-22-7-13-25(14-8-22)45(40,41)42)32(39)26-16-28(34)30-29(21(26)3)43-33(4,44-30)23-9-11-24(12-10-23)36(5)6/h7-8,13-16,23-24H,9-12,17-18H2,1-6H3,(H,35,38)(H,40,41,42)/t23?,24?,33-/m1/s1
InChIKeyCXKKCUIIUCXXKI-KVEAWRJYSA-N
XLogP5.65
TPSA129.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid (CID 155779459) is 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid is Cc1cc(C)c(CN(Cc2ccc(S(=O)(=O)O)cc2)C(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1.
What is the InChIKey of 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid?
The InChIKey is CXKKCUIIUCXXKI-KVEAWRJYSA-N. The full InChI is InChI=1S/C33H40ClN3O7S/c1-19-15-20(2)35-31(38)27(19)18-37(17-22-7-13-25(14-8-22)45(40,41)42)32(39)26-16-28(34)30-29(21(26)3)43-33(4,44-30)23-9-11-24(12-10-23)36(5)6/h7-8,13-16,23-24H,9-12,17-18H2,1-6H3,(H,35,38)(H,40,41,42)/t23?,24?,33-/m1/s1.
What are the key properties of 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid?
4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid has a molecular weight of 658.22 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carbonyl]-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 155779459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).