N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide

C29H36N3O3S+ — CID 7040657

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1C
InChIInChI=1S/C29H35N3O3S/c1-20-18-21(2)23(4)28(22(20)3)36(34,35)31-27-13-9-8-12-26(27)29(33)30-25-14-16-32(17-15-25)19-24-10-6-5-7-11-24/h5-13,18,25,31H,14-17,19H2,1-4H3,(H,30,33)/p+1
InChIKeyYTIIXWBFGPTSOJ-UHFFFAOYSA-O
MW506.69 g/mol
LogP3.70
Rot. Bonds7

About N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide

N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide (PubChem CID 7040657) has the molecular formula C29H36N3O3S+ and a molecular weight of 506.69 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
PubChem CID7040657
Molecular FormulaC29H36N3O3S+
Molecular Weight506.69 g/mol
Exact Mass506.25
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1C
InChIInChI=1S/C29H35N3O3S/c1-20-18-21(2)23(4)28(22(20)3)36(34,35)31-27-13-9-8-12-26(27)29(33)30-25-14-16-32(17-15-25)19-24-10-6-5-7-11-24/h5-13,18,25,31H,14-17,19H2,1-4H3,(H,30,33)/p+1
InChIKeyYTIIXWBFGPTSOJ-UHFFFAOYSA-O
XLogP3.70
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylethyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2336942
N-benzyl-N-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2334371
2-(benzenesulfonamido)-N-cycloheptylbenzamide
CID 126412627
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2373674
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-piperidin-4-ylbenzamide
CID 119386020
2-(ethylsulfonylamino)-N-piperidin-4-ylbenzamide
CID 119389714
N-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 2534255
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2336918
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide (CID 7040657) is N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide is Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1C.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide?
The InChIKey is YTIIXWBFGPTSOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N3O3S/c1-20-18-21(2)23(4)28(22(20)3)36(34,35)31-27-13-9-8-12-26(27)29(33)30-25-14-16-32(17-15-25)19-24-10-6-5-7-11-24/h5-13,18,25,31H,14-17,19H2,1-4H3,(H,30,33)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide?
N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide has a molecular weight of 506.69 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 7040657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).