2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C24H26ClFN2O3S2 — CID 1026631

IUPAC2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClFN2O3S2/c1-17(2)28(33(30,31)22-10-6-20(25)7-11-22)16-24(29)27(15-23-18(3)12-13-32-23)14-19-4-8-21(26)9-5-19/h4-13,17H,14-16H2,1-3H3
InChIKeyOXKCMGKDZDOWAN-UHFFFAOYSA-N
MW509.07 g/mol
LogP5.48
Rot. Bonds9

About 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1026631) has the molecular formula C24H26ClFN2O3S2 and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID1026631
Molecular FormulaC24H26ClFN2O3S2
Molecular Weight509.07 g/mol
Exact Mass508.11
IUPAC Name2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClFN2O3S2/c1-17(2)28(33(30,31)22-10-6-20(25)7-11-22)16-24(29)27(15-23-18(3)12-13-32-23)14-19-4-8-21(26)9-5-19/h4-13,17H,14-16H2,1-3H3
InChIKeyOXKCMGKDZDOWAN-UHFFFAOYSA-N
XLogP5.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1026631) is 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is OXKCMGKDZDOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3S2/c1-17(2)28(33(30,31)22-10-6-20(25)7-11-22)16-24(29)27(15-23-18(3)12-13-32-23)14-19-4-8-21(26)9-5-19/h4-13,17H,14-16H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 509.07 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1026631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).