N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

C26H29ClN4O4S2 — CID 20581586

IUPACN-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCCN1CC(=O)N1CCCC1CNc1ccccc1
InChIInChI=1S/C26H29ClN4O4S2/c27-19-11-10-18-14-25(36-23(18)15-19)37(34,35)29-22-9-5-12-30(26(22)33)17-24(32)31-13-4-8-21(31)16-28-20-6-2-1-3-7-20/h1-3,6-7,10-11,14-15,21-22,28-29H,4-5,8-9,12-13,16-17H2
InChIKeySJEXISKUTCNXKA-UHFFFAOYSA-N
MW561.13 g/mol
LogP3.93
Rot. Bonds8

About N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 20581586) has the molecular formula C26H29ClN4O4S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID20581586
Molecular FormulaC26H29ClN4O4S2
Molecular Weight561.13 g/mol
Exact Mass560.13
IUPAC NameN-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCCN1CC(=O)N1CCCC1CNc1ccccc1
InChIInChI=1S/C26H29ClN4O4S2/c27-19-11-10-18-14-25(36-23(18)15-19)37(34,35)29-22-9-5-12-30(26(22)33)17-24(32)31-13-4-8-21(31)16-28-20-6-2-1-3-7-20/h1-3,6-7,10-11,14-15,21-22,28-29H,4-5,8-9,12-13,16-17H2
InChIKeySJEXISKUTCNXKA-UHFFFAOYSA-N
XLogP3.93
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.13
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
CID 59056133
6-chloro-N-[2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581390
6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581433
N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
CID 58783209
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
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-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 20581633
6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056311
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
5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
CID 20581191
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 20581586) is N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is O=C1C(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCCN1CC(=O)N1CCCC1CNc1ccccc1.
What is the InChIKey of N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is SJEXISKUTCNXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S2/c27-19-11-10-18-14-25(36-23(18)15-19)37(34,35)29-22-9-5-12-30(26(22)33)17-24(32)31-13-4-8-21(31)16-28-20-6-2-1-3-7-20/h1-3,6-7,10-11,14-15,21-22,28-29H,4-5,8-9,12-13,16-17H2.
What are the key properties of N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 561.13 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 20581586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).