6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide

C24H27ClN4O3S2 — CID 11329826

IUPAC6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1
InChIInChI=1S/C24H27ClN4O3S2/c25-20-2-1-19-13-23(33-22(19)14-20)34(31,32)27-15-17-5-10-29(16-17)24(30)18-6-11-28(12-7-18)21-3-8-26-9-4-21/h1-4,8-9,13-14,17-18,27H,5-7,10-12,15-16H2
InChIKeyFWUAARYYKDCMJP-UHFFFAOYSA-N
MW519.09 g/mol
LogP3.99
Rot. Bonds6

About 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide (PubChem CID 11329826) has the molecular formula C24H27ClN4O3S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide
PubChem CID11329826
Molecular FormulaC24H27ClN4O3S2
Molecular Weight519.09 g/mol
Exact Mass518.12
IUPAC Name6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1
InChIInChI=1S/C24H27ClN4O3S2/c25-20-2-1-19-13-23(33-22(19)14-20)34(31,32)27-15-17-5-10-29(16-17)24(30)18-6-11-28(12-7-18)21-3-8-26-9-4-21/h1-4,8-9,13-14,17-18,27H,5-7,10-12,15-16H2
InChIKeyFWUAARYYKDCMJP-UHFFFAOYSA-N
XLogP3.99
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6-Chloro-1-benzothien-2-YL)sulfonyl]-1-{[1-(2-hydroxyethyl)-1H-pyrrolo[3,2-C]pyridin-2-YL]methyl}piperazin-2-one
CID 447361
4-[(6-Chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(5-hydroxypyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
CID 10874449
{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetic acid
CID 10875009
{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetic acid methyl ester
CID 10984300
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11016482
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11059588
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1-methyl-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11113517
(R,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(pyridin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)ethenesulfonamide
CID 11352421
4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11730232
2-{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetamide
CID 11813305
3-[(S)-3-(4-Chloro-thieno[3,2-c]pyridine-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 22883547
(S)-N-(1-((1H-pyrrolo[2,3-c]pyridin-2-yl)methyl)-2-oxopyrrolidin-3-yl)-6-chlorobenzo[b]thiophene-2-sulfonamide
CID 44265371

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide (CID 11329826) is 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide is O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1.
What is the InChIKey of 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is FWUAARYYKDCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S2/c25-20-2-1-19-13-23(33-22(19)14-20)34(31,32)27-15-17-5-10-29(16-17)24(30)18-6-11-28(12-7-18)21-3-8-26-9-4-21/h1-4,8-9,13-14,17-18,27H,5-7,10-12,15-16H2.
What are the key properties of 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 519.09 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11329826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).