N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C27H30Cl2N4O5S2 — CID 23630422

IUPACN-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H30Cl2N4O5S2/c1-17(2)13-21(31-26(35)23-14-18-5-3-4-6-22(18)39-23)27(36)33-11-9-32(10-12-33)25(34)16-30-40(37,38)24-8-7-19(28)15-20(24)29/h3-8,14-15,17,21,30H,9-13,16H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyXUAANIGTOXPVBR-NRFANRHFSA-N
MW625.60 g/mol
LogP4.00
Rot. Bonds9

About N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 23630422) has the molecular formula C27H30Cl2N4O5S2 and a molecular weight of 625.60 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID23630422
Molecular FormulaC27H30Cl2N4O5S2
Molecular Weight625.60 g/mol
Exact Mass624.10
IUPAC NameN-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H30Cl2N4O5S2/c1-17(2)13-21(31-26(35)23-14-18-5-3-4-6-22(18)39-23)27(36)33-11-9-32(10-12-33)25(34)16-30-40(37,38)24-8-7-19(28)15-20(24)29/h3-8,14-15,17,21,30H,9-13,16H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyXUAANIGTOXPVBR-NRFANRHFSA-N
XLogP4.00
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
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-[[(2R)-3-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008255
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-[2-[4-[(2S)-2-[1-(1-benzothiophen-2-yl)ethenylamino]-4-methylpentanoyl]piperazin-1-yl]ethyl]-4-chloro-2-methylbenzenesulfonamide
CID 89352482
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
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
[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 69276327
N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008230
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
benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 162249981
tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 157414486
N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
CID 87763100

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XUAANIGTOXPVBR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30Cl2N4O5S2/c1-17(2)13-21(31-26(35)23-14-18-5-3-4-6-22(18)39-23)27(36)33-11-9-32(10-12-33)25(34)16-30-40(37,38)24-8-7-19(28)15-20(24)29/h3-8,14-15,17,21,30H,9-13,16H2,1-2H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 625.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23630422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).