N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide

C21H27Cl2N3O4S — CID 70252325

IUPACN-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide
SMILESCCCC[C@H](CNc1ccc(Cl)c(Cl)c1)NC(=O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H27Cl2N3O4S/c1-3-4-5-17(13-24-16-8-11-19(22)20(23)12-16)25-21(27)14-30-18-9-6-15(7-10-18)26-31(2,28)29/h6-12,17,24,26H,3-5,13-14H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyBKZOUHIREKHPOF-QGZVFWFLSA-N
MW488.44 g/mol
LogP4.53
Rot. Bonds12

About N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide

N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide (PubChem CID 70252325) has the molecular formula C21H27Cl2N3O4S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide
PubChem CID70252325
Molecular FormulaC21H27Cl2N3O4S
Molecular Weight488.44 g/mol
Exact Mass487.11
IUPAC NameN-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide
SMILESCCCC[C@H](CNc1ccc(Cl)c(Cl)c1)NC(=O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H27Cl2N3O4S/c1-3-4-5-17(13-24-16-8-11-19(22)20(23)12-16)25-21(27)14-30-18-9-6-15(7-10-18)26-31(2,28)29/h6-12,17,24,26H,3-5,13-14H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyBKZOUHIREKHPOF-QGZVFWFLSA-N
XLogP4.53
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
The IUPAC name of N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide (CID 70252325) is N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide.
What is the SMILES notation for N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
The canonical SMILES for N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide is CCCC[C@H](CNc1ccc(Cl)c(Cl)c1)NC(=O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
The InChIKey is BKZOUHIREKHPOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4S/c1-3-4-5-17(13-24-16-8-11-19(22)20(23)12-16)25-21(27)14-30-18-9-6-15(7-10-18)26-31(2,28)29/h6-12,17,24,26H,3-5,13-14H2,1-2H3,(H,25,27)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide has a molecular weight of 488.44 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide is sourced from PubChem (CID 70252325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).