N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide

C29H38ClN7O6S3 — CID 20581548

IUPACN-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCN(C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C29H38ClN7O6S3/c1-33-17-26(31-19-33)46(42,43)34(2)22-9-12-35(15-22)16-23-5-3-11-37(23)27(38)18-36-10-4-6-24(29(36)39)32-45(40,41)28-14-20-13-21(30)7-8-25(20)44-28/h7-8,13-14,17,19,22-24,32H,3-6,9-12,15-16,18H2,1-2H3
InChIKeyNCUMVYNMPCOZGP-UHFFFAOYSA-N
MW712.32 g/mol
LogP1.94
Rot. Bonds10

About N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide

N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 20581548) has the molecular formula C29H38ClN7O6S3 and a molecular weight of 712.32 g/mol. Its IUPAC name is N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide
PubChem CID20581548
Molecular FormulaC29H38ClN7O6S3
Molecular Weight712.32 g/mol
Exact Mass711.17
IUPAC NameN-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCN(C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C29H38ClN7O6S3/c1-33-17-26(31-19-33)46(42,43)34(2)22-9-12-35(15-22)16-23-5-3-11-37(23)27(38)18-36-10-4-6-24(29(36)39)32-45(40,41)28-14-20-13-21(30)7-8-25(20)44-28/h7-8,13-14,17,19,22-24,32H,3-6,9-12,15-16,18H2,1-2H3
InChIKeyNCUMVYNMPCOZGP-UHFFFAOYSA-N
XLogP1.94
TPSA145.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide with MolForge

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Related Compounds

N-[1-[[(2S)-1-[2-[(3S)-3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide
CID 59056365
N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 20581558
5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056908
methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate
CID 20581514
5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581210
N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
CID 58783209
5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581227
5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056623
N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
CID 59056133
N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
CID 59056671
N-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 20581633
N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide
CID 59056562

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide (CID 20581548) is N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide is CN(C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide?
The InChIKey is NCUMVYNMPCOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O6S3/c1-33-17-26(31-19-33)46(42,43)34(2)22-9-12-35(15-22)16-23-5-3-11-37(23)27(38)18-36-10-4-6-24(29(36)39)32-45(40,41)28-14-20-13-21(30)7-8-25(20)44-28/h7-8,13-14,17,19,22-24,32H,3-6,9-12,15-16,18H2,1-2H3.
What are the key properties of N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide?
N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 712.32 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 20581548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).