N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide

C27H24ClN3O3S3 — CID 142630738

IUPACN-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(Cc2ccccc2)C[C@@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C27H24ClN3O3S3/c1-18-24-12-22(28)7-8-25(24)36-27(18)37(33,34)31(15-19-5-3-2-4-6-19)16-21-9-10-30(26(21)32)14-20-11-23(13-29)35-17-20/h2-8,11-12,17,21H,9-10,14-16H2,1H3/t21-/m0/s1
InChIKeyMZZKVPVMMAOSIJ-NRFANRHFSA-N
MW570.16 g/mol
LogP6.04
Rot. Bonds8

About N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide

N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 142630738) has the molecular formula C27H24ClN3O3S3 and a molecular weight of 570.16 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID142630738
Molecular FormulaC27H24ClN3O3S3
Molecular Weight570.16 g/mol
Exact Mass569.07
IUPAC NameN-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(Cc2ccccc2)C[C@@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C27H24ClN3O3S3/c1-18-24-12-22(28)7-8-25(24)36-27(18)37(33,34)31(15-19-5-3-2-4-6-19)16-21-9-10-30(26(21)32)14-20-11-23(13-29)35-17-20/h2-8,11-12,17,21H,9-10,14-16H2,1H3/t21-/m0/s1
InChIKeyMZZKVPVMMAOSIJ-NRFANRHFSA-N
XLogP6.04
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 18392446
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CID 53633140
CID 53633140
CID 53633141
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CID 53733087
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CID 53769818
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CID 53922002
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CID 54053107
CID 54053107

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 142630738) is N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N(Cc2ccccc2)C[C@@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12.
What is the InChIKey of N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is MZZKVPVMMAOSIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24ClN3O3S3/c1-18-24-12-22(28)7-8-25(24)36-27(18)37(33,34)31(15-19-5-3-2-4-6-19)16-21-9-10-30(26(21)32)14-20-11-23(13-29)35-17-20/h2-8,11-12,17,21H,9-10,14-16H2,1H3/t21-/m0/s1.
What are the key properties of N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 570.16 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-[[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 142630738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).