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

C21H28N2O4S2 — CID 59103287

IUPACN-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-15(2)29(26,27)23-21-9-5-8-20(21)17-12-10-16(11-13-17)18-6-4-7-19(14-18)22-28(3,24)25/h4,6-7,10-15,20-23H,5,8-9H2,1-3H3/t20-,21-/m1/s1
InChIKeyBLKGSNJQUHWXGS-NHCUHLMSSA-N
MW436.60 g/mol
LogP3.69
Rot. Bonds7

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

N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide (PubChem CID 59103287) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide
PubChem CID59103287
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-15(2)29(26,27)23-21-9-5-8-20(21)17-12-10-16(11-13-17)18-6-4-7-19(14-18)22-28(3,24)25/h4,6-7,10-15,20-23H,5,8-9H2,1-3H3/t20-,21-/m1/s1
InChIKeyBLKGSNJQUHWXGS-NHCUHLMSSA-N
XLogP3.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide?
The IUPAC name of N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide (CID 59103287) is N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide?
The InChIKey is BLKGSNJQUHWXGS-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-15(2)29(26,27)23-21-9-5-8-20(21)17-12-10-16(11-13-17)18-6-4-7-19(14-18)22-28(3,24)25/h4,6-7,10-15,20-23H,5,8-9H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide?
N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide has a molecular weight of 436.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[4-[3-(methanesulfonamido)phenyl]phenyl]cyclopentyl]propane-2-sulfonamide is sourced from PubChem (CID 59103287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).