N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

C30H36Cl2N4O6S2 — CID 70252646

IUPACN-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1(C)C
InChIInChI=1S/C30H36Cl2N4O6S2/c1-29(2,3)25(33-26(38)23-14-18-8-6-7-9-22(18)43-23)28(40)36-13-12-35(17-30(36,4)5)27(39)21(16-37)34-44(41,42)24-11-10-19(31)15-20(24)32/h6-11,14-15,21,25,34,37H,12-13,16-17H2,1-5H3,(H,33,38)/t21-,25?/m1/s1
InChIKeyFRIYAZCMRPGCGD-JGKWMGOWSA-N
MW683.68 g/mol
LogP4.14
Rot. Bonds8

About N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 70252646) has the molecular formula C30H36Cl2N4O6S2 and a molecular weight of 683.68 g/mol. Its IUPAC name is N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID70252646
Molecular FormulaC30H36Cl2N4O6S2
Molecular Weight683.68 g/mol
Exact Mass682.15
IUPAC NameN-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1(C)C
InChIInChI=1S/C30H36Cl2N4O6S2/c1-29(2,3)25(33-26(38)23-14-18-8-6-7-9-22(18)43-23)28(40)36-13-12-35(17-30(36,4)5)27(39)21(16-37)34-44(41,42)24-11-10-19(31)15-20(24)32/h6-11,14-15,21,25,34,37H,12-13,16-17H2,1-5H3,(H,33,38)/t21-,25?/m1/s1
InChIKeyFRIYAZCMRPGCGD-JGKWMGOWSA-N
XLogP4.14
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.68
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (CID 70252646) is N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1(C)C.
What is the InChIKey of N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FRIYAZCMRPGCGD-JGKWMGOWSA-N. The full InChI is InChI=1S/C30H36Cl2N4O6S2/c1-29(2,3)25(33-26(38)23-14-18-8-6-7-9-22(18)43-23)28(40)36-13-12-35(17-30(36,4)5)27(39)21(16-37)34-44(41,42)24-11-10-19(31)15-20(24)32/h6-11,14-15,21,25,34,37H,12-13,16-17H2,1-5H3,(H,33,38)/t21-,25?/m1/s1.
What are the key properties of N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 683.68 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2R)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]-2,2-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70252646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).