N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide

C21H29N3O4S2 — CID 11676790

IUPACN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-15(2)30(27,28)23-21-14-24(3)13-20(21)17-10-8-16(9-11-17)18-6-5-7-19(12-18)22-29(4,25)26/h5-12,15,20-23H,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKeyRFQLQHFUQMZUSO-RTWAWAEBSA-N
MW451.61 g/mol
LogP2.45
Rot. Bonds7

About N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11676790) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11676790
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC NameN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-15(2)30(27,28)23-21-14-24(3)13-20(21)17-10-8-16(9-11-17)18-6-5-7-19(12-18)22-29(4,25)26/h5-12,15,20-23H,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKeyRFQLQHFUQMZUSO-RTWAWAEBSA-N
XLogP2.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11676790) is N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is RFQLQHFUQMZUSO-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-15(2)30(27,28)23-21-14-24(3)13-20(21)17-10-8-16(9-11-17)18-6-5-7-19(12-18)22-29(4,25)26/h5-12,15,20-23H,13-14H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 451.61 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11676790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).