N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide

C21H26ClN3O3S2 — CID 33177662

IUPACN-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1ccc(Cl)s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
InChIInChI=1S/C21H26ClN3O3S2/c22-20-9-6-16(29-20)15-23-21(26)18-14-17(7-8-19(18)24-10-4-5-11-24)30(27,28)25-12-2-1-3-13-25/h6-9,14H,1-5,10-13,15H2,(H,23,26)
InChIKeyGJXPDQBVWNLLPP-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.11
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide

N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 33177662) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
PubChem CID33177662
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1ccc(Cl)s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
InChIInChI=1S/C21H26ClN3O3S2/c22-20-9-6-16(29-20)15-23-21(26)18-14-17(7-8-19(18)24-10-4-5-11-24)30(27,28)25-12-2-1-3-13-25/h6-9,14H,1-5,10-13,15H2,(H,23,26)
InChIKeyGJXPDQBVWNLLPP-UHFFFAOYSA-N
XLogP4.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119503414
N-(cyclopentylmethyl)-2-piperidin-1-yl-5-piperidin-1-ylsulfonylbenzamide
CID 55612373
N-methyl-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 17478604
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671
5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767784
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[(5-methylfuran-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387394
5-morpholin-4-ylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 25361107
5-chloro-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]thiophene-2-carboxamide
CID 25337195
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide (CID 33177662) is N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide is O=C(NCc1ccc(Cl)s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is GJXPDQBVWNLLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c22-20-9-6-16(29-20)15-23-21(26)18-14-17(7-8-19(18)24-10-4-5-11-24)30(27,28)25-12-2-1-3-13-25/h6-9,14H,1-5,10-13,15H2,(H,23,26).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 468.04 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 33177662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).