N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C28H34N4O6S2 — CID 23630401

IUPACN-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]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)[C@H](CO)NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H34N4O6S2/c1-19(2)16-22(29-26(34)25-17-20-8-6-7-11-24(20)39-25)27(35)31-12-14-32(15-13-31)28(36)23(18-33)30-40(37,38)21-9-4-3-5-10-21/h3-11,17,19,22-23,30,33H,12-16,18H2,1-2H3,(H,29,34)/t22-,23-/m0/s1
InChIKeyBOLAVWPLWAXOOZ-GOTSBHOMSA-N
MW586.74 g/mol
LogP2.06
Rot. Bonds10

About N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 23630401) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID23630401
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC NameN-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]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)[C@H](CO)NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H34N4O6S2/c1-19(2)16-22(29-26(34)25-17-20-8-6-7-11-24(20)39-25)27(35)31-12-14-32(15-13-31)28(36)23(18-33)30-40(37,38)21-9-4-3-5-10-21/h3-11,17,19,22-23,30,33H,12-16,18H2,1-2H3,(H,29,34)/t22-,23-/m0/s1
InChIKeyBOLAVWPLWAXOOZ-GOTSBHOMSA-N
XLogP2.06
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 23630401) is N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]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)[C@H](CO)NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is BOLAVWPLWAXOOZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-19(2)16-22(29-26(34)25-17-20-8-6-7-11-24(20)39-25)27(35)31-12-14-32(15-13-31)28(36)23(18-33)30-40(37,38)21-9-4-3-5-10-21/h3-11,17,19,22-23,30,33H,12-16,18H2,1-2H3,(H,29,34)/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2S)-2-(benzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23630401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).