N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide

C20H20ClN3O4S2 — CID 23442534

IUPACN-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H20ClN3O4S2/c1-28-14-7-9-15(10-8-14)30(26,27)24-12-4-11-22-20-23-13-18(29-20)19(25)16-5-2-3-6-17(16)21/h2-3,5-10,13,24H,4,11-12H2,1H3,(H,22,23)
InChIKeyBCHTWNDZINSXNN-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.82
Rot. Bonds10

About N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide

N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (PubChem CID 23442534) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
PubChem CID23442534
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC NameN-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H20ClN3O4S2/c1-28-14-7-9-15(10-8-14)30(26,27)24-12-4-11-22-20-23-13-18(29-20)19(25)16-5-2-3-6-17(16)21/h2-3,5-10,13,24H,4,11-12H2,1H3,(H,22,23)
InChIKeyBCHTWNDZINSXNN-UHFFFAOYSA-N
XLogP3.82
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (CID 23442534) is N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is BCHTWNDZINSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-28-14-7-9-15(10-8-14)30(26,27)24-12-4-11-22-20-23-13-18(29-20)19(25)16-5-2-3-6-17(16)21/h2-3,5-10,13,24H,4,11-12H2,1H3,(H,22,23).
What are the key properties of N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 465.98 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23442534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).