N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide

C21H28N2O4S2 — CID 1167011

IUPACN-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C21H28N2O4S2/c1-17-11-14-23(15-12-17)29(26,27)21-8-6-20(7-9-21)28(24,25)22-13-10-19-5-3-4-18(2)16-19/h3-9,16-17,22H,10-15H2,1-2H3
InChIKeyKXUOUSKQLASHMX-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide

N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide (PubChem CID 1167011) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
PubChem CID1167011
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C21H28N2O4S2/c1-17-11-14-23(15-12-17)29(26,27)21-8-6-20(7-9-21)28(24,25)22-13-10-19-5-3-4-18(2)16-19/h3-9,16-17,22H,10-15H2,1-2H3
InChIKeyKXUOUSKQLASHMX-UHFFFAOYSA-N
XLogP2.94
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide (CID 1167011) is N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide is Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The InChIKey is KXUOUSKQLASHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-17-11-14-23(15-12-17)29(26,27)21-8-6-20(7-9-21)28(24,25)22-13-10-19-5-3-4-18(2)16-19/h3-9,16-17,22H,10-15H2,1-2H3.
What are the key properties of N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 1167011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).