N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide

C22H29N3O3S — CID 11633045

IUPACN-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIInChI=1S/C22H29N3O3S/c1-15(2)29(27,28)24-22-14-25(4)13-21(22)18-10-8-17(9-11-18)19-6-5-7-20(12-19)23-16(3)26/h5-12,15,21-22,24H,13-14H2,1-4H3,(H,23,26)/t21-,22+/m1/s1
InChIKeyDTOUSFKTRLCGIO-YADHBBJMSA-N
MW415.56 g/mol
LogP3.04
Rot. Bonds6

About N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide

N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide (PubChem CID 11633045) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide
PubChem CID11633045
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIInChI=1S/C22H29N3O3S/c1-15(2)29(27,28)24-22-14-25(4)13-21(22)18-10-8-17(9-11-18)19-6-5-7-20(12-19)23-16(3)26/h5-12,15,21-22,24H,13-14H2,1-4H3,(H,23,26)/t21-,22+/m1/s1
InChIKeyDTOUSFKTRLCGIO-YADHBBJMSA-N
XLogP3.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide (CID 11633045) is N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1.
What is the InChIKey of N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide?
The InChIKey is DTOUSFKTRLCGIO-YADHBBJMSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15(2)29(27,28)24-22-14-25(4)13-21(22)18-10-8-17(9-11-18)19-6-5-7-20(12-19)23-16(3)26/h5-12,15,21-22,24H,13-14H2,1-4H3,(H,23,26)/t21-,22+/m1/s1.
What are the key properties of N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide?
N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3S,4R)-1-methyl-4-(propan-2-ylsulfonylamino)pyrrolidin-3-yl]phenyl]phenyl]acetamide is sourced from PubChem (CID 11633045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).