5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide

C27H30Cl2N4O6S4 — CID 59056257

IUPAC5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C27H30Cl2N4O6S4/c1-17-21-14-18(28)6-8-23(21)41-27(17)43(38,39)30-15-19-4-2-12-33(19)25(34)16-32-11-3-5-22(26(32)35)31-42(36,37)13-10-20-7-9-24(29)40-20/h6-10,13-14,19,22,30-31H,2-5,11-12,15-16H2,1H3/b13-10+/t19-,22-/m0/s1
InChIKeyVCKBUQMYIPMYHV-FODZXWJGSA-N
MW705.73 g/mol
LogP4.43
Rot. Bonds10

About 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 59056257) has the molecular formula C27H30Cl2N4O6S4 and a molecular weight of 705.73 g/mol. Its IUPAC name is 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID59056257
Molecular FormulaC27H30Cl2N4O6S4
Molecular Weight705.73 g/mol
Exact Mass704.04
IUPAC Name5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C27H30Cl2N4O6S4/c1-17-21-14-18(28)6-8-23(21)41-27(17)43(38,39)30-15-19-4-2-12-33(19)25(34)16-32-11-3-5-22(26(32)35)31-42(36,37)13-10-20-7-9-24(29)40-20/h6-10,13-14,19,22,30-31H,2-5,11-12,15-16H2,1H3/b13-10+/t19-,22-/m0/s1
InChIKeyVCKBUQMYIPMYHV-FODZXWJGSA-N
XLogP4.43
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.73
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 59056257) is 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is VCKBUQMYIPMYHV-FODZXWJGSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6S4/c1-17-21-14-18(28)6-8-23(21)41-27(17)43(38,39)30-15-19-4-2-12-33(19)25(34)16-32-11-3-5-22(26(32)35)31-42(36,37)13-10-20-7-9-24(29)40-20/h6-10,13-14,19,22,30-31H,2-5,11-12,15-16H2,1H3/b13-10+/t19-,22-/m0/s1.
What are the key properties of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 705.73 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).