N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C24H27Cl2N3O5S2 — CID 59008255

IUPACN-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl2N3O5S2/c1-14(2)9-19(29-24(32)21-10-15-5-3-4-6-20(15)35-21)23(31)27-12-17(30)13-28-36(33,34)22-8-7-16(25)11-18(22)26/h3-8,10-11,14,17,19,28,30H,9,12-13H2,1-2H3,(H,27,31)(H,29,32)/t17-,19+/m1/s1
InChIKeyYBPMFXDCELFBGQ-MJGOQNOKSA-N
MW572.54 g/mol
LogP3.81
Rot. Bonds11

About N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59008255) has the molecular formula C24H27Cl2N3O5S2 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID59008255
Molecular FormulaC24H27Cl2N3O5S2
Molecular Weight572.54 g/mol
Exact Mass571.08
IUPAC NameN-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl2N3O5S2/c1-14(2)9-19(29-24(32)21-10-15-5-3-4-6-20(15)35-21)23(31)27-12-17(30)13-28-36(33,34)22-8-7-16(25)11-18(22)26/h3-8,10-11,14,17,19,28,30H,9,12-13H2,1-2H3,(H,27,31)(H,29,32)/t17-,19+/m1/s1
InChIKeyYBPMFXDCELFBGQ-MJGOQNOKSA-N
XLogP3.81
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[[3-[(2,4-dichlorophenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008210
N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008256
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422
N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008230
N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11548931
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008269
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 161098388
N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11642719
benzyl 4-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160506452
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 59008255) is N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YBPMFXDCELFBGQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5S2/c1-14(2)9-19(29-24(32)21-10-15-5-3-4-6-20(15)35-21)23(31)27-12-17(30)13-28-36(33,34)22-8-7-16(25)11-18(22)26/h3-8,10-11,14,17,19,28,30H,9,12-13H2,1-2H3,(H,27,31)(H,29,32)/t17-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 572.54 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59008255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).