N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide

C26H33ClN4O7S3 — CID 20581601

IUPACN-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C26H33ClN4O7S3/c1-18-7-9-22(38-2)23(15-18)41(36,37)28-16-19-5-3-13-31(19)25(32)17-30-12-4-6-21(26(30)33)29-40(34,35)14-11-20-8-10-24(27)39-20/h7-11,14-15,19,21,28-29H,3-6,12-13,16-17H2,1-2H3/b14-11+
InChIKeyAZBVQWFRMXCEOS-SDNWHVSQSA-N
MW645.23 g/mol
LogP2.57
Rot. Bonds11

About N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide

N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 20581601) has the molecular formula C26H33ClN4O7S3 and a molecular weight of 645.23 g/mol. Its IUPAC name is N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID20581601
Molecular FormulaC26H33ClN4O7S3
Molecular Weight645.23 g/mol
Exact Mass644.12
IUPAC NameN-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C26H33ClN4O7S3/c1-18-7-9-22(38-2)23(15-18)41(36,37)28-16-19-5-3-13-31(19)25(32)17-30-12-4-6-21(26(30)33)29-40(34,35)14-11-20-8-10-24(27)39-20/h7-11,14-15,19,21,28-29H,3-6,12-13,16-17H2,1-2H3/b14-11+
InChIKeyAZBVQWFRMXCEOS-SDNWHVSQSA-N
XLogP2.57
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide (CID 20581601) is N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O.
What is the InChIKey of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is AZBVQWFRMXCEOS-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H33ClN4O7S3/c1-18-7-9-22(38-2)23(15-18)41(36,37)28-16-19-5-3-13-31(19)25(32)17-30-12-4-6-21(26(30)33)29-40(34,35)14-11-20-8-10-24(27)39-20/h7-11,14-15,19,21,28-29H,3-6,12-13,16-17H2,1-2H3/b14-11+.
What are the key properties of N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 645.23 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 20581601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).