N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C20H23IN2O3S — CID 3963878

IUPACN-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1I
InChIInChI=1S/C20H23IN2O3S/c1-14-7-9-17(13-18(14)21)22-20(24)16-8-6-15(2)19(12-16)27(25,26)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)
InChIKeyDBDZDVLJWCYDAU-UHFFFAOYSA-N
MW498.39 g/mol
LogP4.33
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 3963878) has the molecular formula C20H23IN2O3S and a molecular weight of 498.39 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID3963878
Molecular FormulaC20H23IN2O3S
Molecular Weight498.39 g/mol
Exact Mass498.05
IUPAC NameN-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1I
InChIInChI=1S/C20H23IN2O3S/c1-14-7-9-17(13-18(14)21)22-20(24)16-8-6-15(2)19(12-16)27(25,26)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)
InChIKeyDBDZDVLJWCYDAU-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38009333
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 3963878) is N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is DBDZDVLJWCYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O3S/c1-14-7-9-17(13-18(14)21)22-20(24)16-8-6-15(2)19(12-16)27(25,26)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24).
What are the key properties of N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 498.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3963878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).