N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C23H30N3O3S+ — CID 7746205

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H29N3O3S/c27-23(20-8-10-22(11-9-20)30(28,29)26-14-4-5-15-26)24-21-12-16-25(17-13-21)18-19-6-2-1-3-7-19/h1-3,6-11,21H,4-5,12-18H2,(H,24,27)/p+1
InChIKeyHNHKOPQEENFDJK-UHFFFAOYSA-O
MW428.58 g/mol
LogP1.45
Rot. Bonds6

About N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 7746205) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID7746205
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H29N3O3S/c27-23(20-8-10-22(11-9-20)30(28,29)26-14-4-5-15-26)24-21-12-16-25(17-13-21)18-19-6-2-1-3-7-19/h1-3,6-11,21H,4-5,12-18H2,(H,24,27)/p+1
InChIKeyHNHKOPQEENFDJK-UHFFFAOYSA-O
XLogP1.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethylpiperidin-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9091107
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 51294911
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
N-cyclopropyl-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 109058274
N-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 100680992
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)sulfonylbenzamide
CID 109059487
4-piperidin-1-ylsulfonyl-N-(4-pyrimidin-2-yloxycyclohexyl)benzamide
CID 90633315

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 7746205) is N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HNHKOPQEENFDJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c27-23(20-8-10-22(11-9-20)30(28,29)26-14-4-5-15-26)24-21-12-16-25(17-13-21)18-19-6-2-1-3-7-19/h1-3,6-11,21H,4-5,12-18H2,(H,24,27)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 428.58 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 7746205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).