N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide

C20H26N2O4S2 — CID 1168554

IUPACN-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-17-8-6-7-15-22(17)28(25,26)20-13-11-19(12-14-20)27(23,24)21(2)16-18-9-4-3-5-10-18/h3-5,9-14,17H,6-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeySWIMCJSEZWOOAC-KRWDZBQOSA-N
MW422.57 g/mol
LogP3.07
Rot. Bonds6

About N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide

N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 1168554) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID1168554
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-17-8-6-7-15-22(17)28(25,26)20-13-11-19(12-14-20)27(23,24)21(2)16-18-9-4-3-5-10-18/h3-5,9-14,17H,6-8,15-16H2,1-2H3/t17-/m0/s1
InChIKeySWIMCJSEZWOOAC-KRWDZBQOSA-N
XLogP3.07
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-cyclopentyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 6551567
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 23909328
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
N-methyl-4-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 51161111
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 3192476
2-[cyclopentyl-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylamino]-N-phenylacetamide
CID 3202258
N-benzyl-4-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-ethylbenzenesulfonamide
CID 3226867
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide (CID 1168554) is N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is SWIMCJSEZWOOAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-17-8-6-7-15-22(17)28(25,26)20-13-11-19(12-14-20)27(23,24)21(2)16-18-9-4-3-5-10-18/h3-5,9-14,17H,6-8,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 422.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 1168554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).