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

C24H35N3O4S2 — CID 11598423

IUPACN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)CN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C24H35N3O4S2/c1-17(2)14-27-15-23(24(16-27)26-33(30,31)18(3)4)20-11-9-19(10-12-20)21-7-6-8-22(13-21)25-32(5,28)29/h6-13,17-18,23-26H,14-16H2,1-5H3/t23-,24+/m1/s1
InChIKeyJHRRRZZGRJKTPX-RPWUZVMVSA-N
MW493.70 g/mol
LogP3.48
Rot. Bonds9

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

N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11598423) has the molecular formula C24H35N3O4S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11598423
Molecular FormulaC24H35N3O4S2
Molecular Weight493.70 g/mol
Exact Mass493.21
IUPAC NameN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)CN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C24H35N3O4S2/c1-17(2)14-27-15-23(24(16-27)26-33(30,31)18(3)4)20-11-9-19(10-12-20)21-7-6-8-22(13-21)25-32(5,28)29/h6-13,17-18,23-26H,14-16H2,1-5H3/t23-,24+/m1/s1
InChIKeyJHRRRZZGRJKTPX-RPWUZVMVSA-N
XLogP3.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.48
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-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide (CID 11598423) is N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide is CC(C)CN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1.
What is the InChIKey of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is JHRRRZZGRJKTPX-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H35N3O4S2/c1-17(2)14-27-15-23(24(16-27)26-33(30,31)18(3)4)20-11-9-19(10-12-20)21-7-6-8-22(13-21)25-32(5,28)29/h6-13,17-18,23-26H,14-16H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 493.70 g/mol, XLogP of 3.48, 9 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-(2-methylpropyl)pyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11598423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).