N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide

C35H37N3O4S — CID 129279789

IUPACN-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CC(CN[C@H]4C[C@@H]4c4ccccc4)C3)cc2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37N3O4S/c39-35(37-43(40,41)32-9-5-2-6-10-32)21-26-11-13-28(14-12-26)29-15-17-31(18-16-29)42-20-19-38-24-27(25-38)23-36-34-22-33(34)30-7-3-1-4-8-30/h1-18,27,33-34,36H,19-25H2,(H,37,39)/t33-,34+/m1/s1
InChIKeyINRAWDZTCKUQRK-NOCHOARKSA-N
MW595.77 g/mol
LogP4.86
Rot. Bonds13

About N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide

N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide (PubChem CID 129279789) has the molecular formula C35H37N3O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide
PubChem CID129279789
Molecular FormulaC35H37N3O4S
Molecular Weight595.77 g/mol
Exact Mass595.25
IUPAC NameN-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CC(CN[C@H]4C[C@@H]4c4ccccc4)C3)cc2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37N3O4S/c39-35(37-43(40,41)32-9-5-2-6-10-32)21-26-11-13-28(14-12-26)29-15-17-31(18-16-29)42-20-19-38-24-27(25-38)23-36-34-22-33(34)30-7-3-1-4-8-30/h1-18,27,33-34,36H,19-25H2,(H,37,39)/t33-,34+/m1/s1
InChIKeyINRAWDZTCKUQRK-NOCHOARKSA-N
XLogP4.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide (CID 129279789) is N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide is O=C(Cc1ccc(-c2ccc(OCCN3CC(CN[C@H]4C[C@@H]4c4ccccc4)C3)cc2)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide?
The InChIKey is INRAWDZTCKUQRK-NOCHOARKSA-N. The full InChI is InChI=1S/C35H37N3O4S/c39-35(37-43(40,41)32-9-5-2-6-10-32)21-26-11-13-28(14-12-26)29-15-17-31(18-16-29)42-20-19-38-24-27(25-38)23-36-34-22-33(34)30-7-3-1-4-8-30/h1-18,27,33-34,36H,19-25H2,(H,37,39)/t33-,34+/m1/s1.
What are the key properties of N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide?
N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide has a molecular weight of 595.77 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide is sourced from PubChem (CID 129279789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).