N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C30H36Cl2N4O5S2 — CID 10211851

IUPACN-[(2S)-1-[[(3S)-1-(3,5-dichloro-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)c2cc(Cl)c(OC3CCNCC3)c(Cl)c2)C1
InChIInChI=1S/C30H36Cl2N4O5S2/c1-18(2)13-25(35-30(38)27-14-19-5-3-4-6-26(19)42-27)29(37)34-20-9-12-36(17-20)43(39,40)22-15-23(31)28(24(32)16-22)41-21-7-10-33-11-8-21/h3-6,14-16,18,20-21,25,33H,7-13,17H2,1-2H3,(H,34,37)(H,35,38)/t20-,25-/m0/s1
InChIKeyXWADCUSYFGHUIO-CPJSRVTESA-N
MW667.68 g/mol
LogP5.06
Rot. Bonds10

About N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10211851) has the molecular formula C30H36Cl2N4O5S2 and a molecular weight of 667.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-(3,5-dichloro-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-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10211851
Molecular FormulaC30H36Cl2N4O5S2
Molecular Weight667.68 g/mol
Exact Mass666.15
IUPAC NameN-[(2S)-1-[[(3S)-1-(3,5-dichloro-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)c2cc(Cl)c(OC3CCNCC3)c(Cl)c2)C1
InChIInChI=1S/C30H36Cl2N4O5S2/c1-18(2)13-25(35-30(38)27-14-19-5-3-4-6-26(19)42-27)29(37)34-20-9-12-36(17-20)43(39,40)22-15-23(31)28(24(32)16-22)41-21-7-10-33-11-8-21/h3-6,14-16,18,20-21,25,33H,7-13,17H2,1-2H3,(H,34,37)(H,35,38)/t20-,25-/m0/s1
InChIKeyXWADCUSYFGHUIO-CPJSRVTESA-N
XLogP5.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.68
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-(3,5-dichloro-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-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10211851) is N-[(2S)-1-[[(3S)-1-(3,5-dichloro-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-(3,5-dichloro-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-(3,5-dichloro-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)c2cc(Cl)c(OC3CCNCC3)c(Cl)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XWADCUSYFGHUIO-CPJSRVTESA-N. The full InChI is InChI=1S/C30H36Cl2N4O5S2/c1-18(2)13-25(35-30(38)27-14-19-5-3-4-6-26(19)42-27)29(37)34-20-9-12-36(17-20)43(39,40)22-15-23(31)28(24(32)16-22)41-21-7-10-33-11-8-21/h3-6,14-16,18,20-21,25,33H,7-13,17H2,1-2H3,(H,34,37)(H,35,38)/t20-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 667.68 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10211851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).