N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

C16H21ClN2O3S — CID 72888477

IUPACN-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(S(=O)(=O)Cc2ccccc2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C16H21ClN2O3S/c1-11(20)18-16-9-19(8-14(16)12-6-7-12)23(21,22)10-13-4-2-3-5-15(13)17/h2-5,12,14,16H,6-10H2,1H3,(H,18,20)/t14-,16+/m1/s1
InChIKeyJHHHLWSQRUOODA-ZBFHGGJFSA-N
MW356.88 g/mol
LogP2.02
Rot. Bonds5

About N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide (PubChem CID 72888477) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
PubChem CID72888477
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC NameN-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(S(=O)(=O)Cc2ccccc2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C16H21ClN2O3S/c1-11(20)18-16-9-19(8-14(16)12-6-7-12)23(21,22)10-13-4-2-3-5-15(13)17/h2-5,12,14,16H,6-10H2,1H3,(H,18,20)/t14-,16+/m1/s1
InChIKeyJHHHLWSQRUOODA-ZBFHGGJFSA-N
XLogP2.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide (CID 72888477) is N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CN(S(=O)(=O)Cc2ccccc2Cl)C[C@@H]1C1CC1.
What is the InChIKey of N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide?
The InChIKey is JHHHLWSQRUOODA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-11(20)18-16-9-19(8-14(16)12-6-7-12)23(21,22)10-13-4-2-3-5-15(13)17/h2-5,12,14,16H,6-10H2,1H3,(H,18,20)/t14-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide?
N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide has a molecular weight of 356.88 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 72888477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).