N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide

C16H23ClN2O3S — CID 72875663

IUPACN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide
SMILESCC(=O)N1C[C@H](NS(=O)(=O)Cc2cccc(Cl)c2)[C@@H](C(C)C)C1
InChIInChI=1S/C16H23ClN2O3S/c1-11(2)15-8-19(12(3)20)9-16(15)18-23(21,22)10-13-5-4-6-14(17)7-13/h4-7,11,15-16,18H,8-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyNTJAEKSWSBSVQQ-CVEARBPZSA-N
MW358.89 g/mol
LogP2.26
Rot. Bonds5

About N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide

N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide (PubChem CID 72875663) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide
PubChem CID72875663
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC NameN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide
SMILESCC(=O)N1C[C@H](NS(=O)(=O)Cc2cccc(Cl)c2)[C@@H](C(C)C)C1
InChIInChI=1S/C16H23ClN2O3S/c1-11(2)15-8-19(12(3)20)9-16(15)18-23(21,22)10-13-5-4-6-14(17)7-13/h4-7,11,15-16,18H,8-10H2,1-3H3/t15-,16+/m1/s1
InChIKeyNTJAEKSWSBSVQQ-CVEARBPZSA-N
XLogP2.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.26
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-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide (CID 72875663) is N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide is CC(=O)N1C[C@H](NS(=O)(=O)Cc2cccc(Cl)c2)[C@@H](C(C)C)C1.
What is the InChIKey of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide?
The InChIKey is NTJAEKSWSBSVQQ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-11(2)15-8-19(12(3)20)9-16(15)18-23(21,22)10-13-5-4-6-14(17)7-13/h4-7,11,15-16,18H,8-10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide?
N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide has a molecular weight of 358.89 g/mol, XLogP of 2.26, 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-acetyl-4-propan-2-ylpyrrolidin-3-yl]-1-(3-chlorophenyl)methanesulfonamide is sourced from PubChem (CID 72875663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).