N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C30H37BrN4O5S2 — CID 10190075

IUPACN-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1
InChIInChI=1S/C30H37BrN4O5S2/c1-19(2)15-25(34-30(37)28-16-20-5-3-4-6-27(20)41-28)29(36)33-21-11-14-35(18-21)42(38,39)23-7-8-26(24(31)17-23)40-22-9-12-32-13-10-22/h3-8,16-17,19,21-22,25,32H,9-15,18H2,1-2H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1
InChIKeyRGKUAEYGZHMOJW-OFVILXPXSA-N
MW677.69 g/mol
LogP4.52
Rot. Bonds10

About N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10190075) has the molecular formula C30H37BrN4O5S2 and a molecular weight of 677.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10190075
Molecular FormulaC30H37BrN4O5S2
Molecular Weight677.69 g/mol
Exact Mass676.14
IUPAC NameN-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1
InChIInChI=1S/C30H37BrN4O5S2/c1-19(2)15-25(34-30(37)28-16-20-5-3-4-6-27(20)41-28)29(36)33-21-11-14-35(18-21)42(38,39)23-7-8-26(24(31)17-23)40-22-9-12-32-13-10-22/h3-8,16-17,19,21-22,25,32H,9-15,18H2,1-2H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1
InChIKeyRGKUAEYGZHMOJW-OFVILXPXSA-N
XLogP4.52
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.69
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10190075) is N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Br)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is RGKUAEYGZHMOJW-OFVILXPXSA-N. The full InChI is InChI=1S/C30H37BrN4O5S2/c1-19(2)15-25(34-30(37)28-16-20-5-3-4-6-27(20)41-28)29(36)33-21-11-14-35(18-21)42(38,39)23-7-8-26(24(31)17-23)40-22-9-12-32-13-10-22/h3-8,16-17,19,21-22,25,32H,9-15,18H2,1-2H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 677.69 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10190075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).