N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide

C20H31N3O3S — CID 91910983

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C20H31N3O3S/c1-22(2)13-16-14-23(27(3,25)26)15-18(16)21-19(24)20(11-7-8-12-20)17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3,(H,21,24)/t16-,18-/m1/s1
InChIKeyRNOPUXQFGQWJBN-SJLPKXTDSA-N
MW393.55 g/mol
LogP1.44
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 91910983) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide
PubChem CID91910983
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C20H31N3O3S/c1-22(2)13-16-14-23(27(3,25)26)15-18(16)21-19(24)20(11-7-8-12-20)17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3,(H,21,24)/t16-,18-/m1/s1
InChIKeyRNOPUXQFGQWJBN-SJLPKXTDSA-N
XLogP1.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide (CID 91910983) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is RNOPUXQFGQWJBN-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-22(2)13-16-14-23(27(3,25)26)15-18(16)21-19(24)20(11-7-8-12-20)17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3,(H,21,24)/t16-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 91910983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).