N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide

C20H26N2O4S2 — CID 3184652

IUPACN-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C20H26N2O4S2/c1-17-6-5-7-18(16-17)12-13-21-27(23,24)19-8-10-20(11-9-19)28(25,26)22-14-3-2-4-15-22/h5-11,16,21H,2-4,12-15H2,1H3
InChIKeyLKTCVZNMBWKZQK-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.69
Rot. Bonds7

About N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide

N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 3184652) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
PubChem CID3184652
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C20H26N2O4S2/c1-17-6-5-7-18(16-17)12-13-21-27(23,24)19-8-10-20(11-9-19)28(25,26)22-14-3-2-4-15-22/h5-11,16,21H,2-4,12-15H2,1H3
InChIKeyLKTCVZNMBWKZQK-UHFFFAOYSA-N
XLogP2.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126020
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
4-(methanesulfonamido)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126367
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
N'-(3-methylphenyl)-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30127600
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 46820900
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 3687846
N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55682115
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55598696
N-cyclopentyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 25040953
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide (CID 3184652) is N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide is Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is LKTCVZNMBWKZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-17-6-5-7-18(16-17)12-13-21-27(23,24)19-8-10-20(11-9-19)28(25,26)22-14-3-2-4-15-22/h5-11,16,21H,2-4,12-15H2,1H3.
What are the key properties of N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 422.57 g/mol, XLogP of 2.69, 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-piperidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 3184652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).