(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C18H21ClN2O5S2 — CID 43050042

IUPAC(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H21ClN2O5S2/c1-25-14-4-6-15(7-5-14)28(23,24)21-16(9-10-27-2)18(22)26-12-13-3-8-17(19)20-11-13/h3-8,11,16,21H,9-10,12H2,1-2H3
InChIKeyBZIUXGIJIGNAOA-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.89
Rot. Bonds10

About (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 43050042) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID43050042
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H21ClN2O5S2/c1-25-14-4-6-15(7-5-14)28(23,24)21-16(9-10-27-2)18(22)26-12-13-3-8-17(19)20-11-13/h3-8,11,16,21H,9-10,12H2,1-2H3
InChIKeyBZIUXGIJIGNAOA-UHFFFAOYSA-N
XLogP2.89
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43034141
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 43050042) is (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is COc1ccc(S(=O)(=O)NC(CCSC)C(=O)OCc2ccc(Cl)nc2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is BZIUXGIJIGNAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-25-14-4-6-15(7-5-14)28(23,24)21-16(9-10-27-2)18(22)26-12-13-3-8-17(19)20-11-13/h3-8,11,16,21H,9-10,12H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 444.96 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 43050042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).