2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide

C16H26N2O4S2 — CID 124698243

IUPAC2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)NCC[C@H]2CCCNC2)c1
InChIInChI=1S/C16H26N2O4S2/c1-12-9-15(23(3,19)20)13(2)16(10-12)24(21,22)18-8-6-14-5-4-7-17-11-14/h9-10,14,17-18H,4-8,11H2,1-3H3/t14-/m1/s1
InChIKeyPGXPTQUIYHQYJK-CQSZACIVSA-N
MW374.53 g/mol
LogP1.37
Rot. Bonds6

About 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide

2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide (PubChem CID 124698243) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide
PubChem CID124698243
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC Name2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)NCC[C@H]2CCCNC2)c1
InChIInChI=1S/C16H26N2O4S2/c1-12-9-15(23(3,19)20)13(2)16(10-12)24(21,22)18-8-6-14-5-4-7-17-11-14/h9-10,14,17-18H,4-8,11H2,1-3H3/t14-/m1/s1
InChIKeyPGXPTQUIYHQYJK-CQSZACIVSA-N
XLogP1.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-3-methylsulfonyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119979725
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
5-methyl-N-(2-piperidin-3-ylethyl)-1H-pyrazole-4-sulfonamide
CID 54930098
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 63629233
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102
4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895182
2-chloro-5-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide
CID 124690405
2-bromo-3-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979225
2,5-dimethyl-3-methylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964596
4-chloro-2-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119979704
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
2,5-dichloro-N-(2-piperidin-3-ylethyl)thiophene-3-sulfonamide
CID 55249577

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide (CID 124698243) is 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide is Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)NCC[C@H]2CCCNC2)c1.
What is the InChIKey of 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is PGXPTQUIYHQYJK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-12-9-15(23(3,19)20)13(2)16(10-12)24(21,22)18-8-6-14-5-4-7-17-11-14/h9-10,14,17-18H,4-8,11H2,1-3H3/t14-/m1/s1.
What are the key properties of 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide?
2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 374.53 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 124698243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).