N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide

C22H31N3O4S2 — CID 52945564

IUPACN-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-16(2)31(28,29)23-22-15-24(3)14-21(22)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25(4)30(5,26)27/h6-13,16,21-23H,14-15H2,1-5H3/t21-,22-/m1/s1
InChIKeyUNNVZRJOSDFEAU-FGZHOGPDSA-N
MW465.64 g/mol
LogP2.47
Rot. Bonds7

About N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide

N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 52945564) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID52945564
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-16(2)31(28,29)23-22-15-24(3)14-21(22)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25(4)30(5,26)27/h6-13,16,21-23H,14-15H2,1-5H3/t21-,22-/m1/s1
InChIKeyUNNVZRJOSDFEAU-FGZHOGPDSA-N
XLogP2.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

A-395N
CID 123132222
N-2-(4-(4-aminophenyl)phenyl)propyl 2-propanesulfonamide
CID 10520589
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CID 11676790
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11711973
N-(4-{[(4-Phenyl-piperazin-2-ylmethyl)-amino]-methyl}-phenyl)-methanesulfonamide
CID 14998846
N-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89665055
N-(2-methylpropyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1-phenylmethanesulfonamide
CID 89701145
N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118711151
N-((3R,4R)-4-(3''-(methylsulfonamido)biphenyl-4-yl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11504477
N-((3R,4R)-1-ethyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11525569
N-(4''-((3R,4R)-1-methyl-4-(1-methylethylsulfonamido)pyrrolidin-3-yl)biphenyl-3-yl)acetamide
CID 11633045
N-((3R,4R)-1-isopropyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11684405

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide (CID 52945564) is N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(N(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is UNNVZRJOSDFEAU-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-16(2)31(28,29)23-22-15-24(3)14-21(22)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25(4)30(5,26)27/h6-13,16,21-23H,14-15H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 465.64 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 52945564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).