(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane

C27H33N3O3S — CID 67618035

IUPAC(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCC2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C27H33N3O3S/c1-33-27-15-13-23(34(31,32)30-17-8-18-30)19-24(27)25-14-12-22(28-25)20-29-16-7-3-6-11-26(29)21-9-4-2-5-10-21/h2,4-5,9-10,12-15,19,26,28H,3,6-8,11,16-18,20H2,1H3/t26-/m1/s1
InChIKeyYRXSTLNHJXMMRQ-AREMUKBSSA-N
MW479.65 g/mol
LogP5.20
Rot. Bonds7

About (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane

(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane (PubChem CID 67618035) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane.

Molecular Properties

Compound Name(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
PubChem CID67618035
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCC2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C27H33N3O3S/c1-33-27-15-13-23(34(31,32)30-17-8-18-30)19-24(27)25-14-12-22(28-25)20-29-16-7-3-6-11-26(29)21-9-4-2-5-10-21/h2,4-5,9-10,12-15,19,26,28H,3,6-8,11,16-18,20H2,1H3/t26-/m1/s1
InChIKeyYRXSTLNHJXMMRQ-AREMUKBSSA-N
XLogP5.20
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane with MolForge

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Related Compounds

(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310445
(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310446
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867
1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 67762890
3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 57162050
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
CID 22403097
(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 57064983
1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
CID 67619008

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
The IUPAC name of (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane (CID 67618035) is (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane.
What is the SMILES notation for (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
The canonical SMILES for (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane is COc1ccc(S(=O)(=O)N2CCC2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.
What is the InChIKey of (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
The InChIKey is YRXSTLNHJXMMRQ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-33-27-15-13-23(34(31,32)30-17-8-18-30)19-24(27)25-14-12-22(28-25)20-29-16-7-3-6-11-26(29)21-9-4-2-5-10-21/h2,4-5,9-10,12-15,19,26,28H,3,6-8,11,16-18,20H2,1H3/t26-/m1/s1.
What are the key properties of (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane?
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane has a molecular weight of 479.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane is sourced from PubChem (CID 67618035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).