N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide

C28H37N3O3S — CID 54506120

IUPACN,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)c1
InChIInChI=1S/C28H37N3O3S/c1-4-31(5-2)35(32,33)24-16-18-28(34-3)25(20-24)26-17-15-23(29-26)21-30-19-11-7-10-14-27(30)22-12-8-6-9-13-22/h6,8-9,12-13,15-18,20,27,29H,4-5,7,10-11,14,19,21H2,1-3H3/t27-/m1/s1
InChIKeyYFVJMIAVTAMIGY-HHHXNRCGSA-N
MW495.69 g/mol
LogP5.84
Rot. Bonds9

About N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide

N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide (PubChem CID 54506120) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
PubChem CID54506120
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC NameN,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)c1
InChIInChI=1S/C28H37N3O3S/c1-4-31(5-2)35(32,33)24-16-18-28(34-3)25(20-24)26-17-15-23(29-26)21-30-19-11-7-10-14-27(30)22-12-8-6-9-13-22/h6,8-9,12-13,15-18,20,27,29H,4-5,7,10-11,14,19,21H2,1-3H3/t27-/m1/s1
InChIKeyYFVJMIAVTAMIGY-HHHXNRCGSA-N
XLogP5.84
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
(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
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 67618035
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
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
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
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-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride
CID 22403144

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide (CID 54506120) is N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)c1.
What is the InChIKey of N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The InChIKey is YFVJMIAVTAMIGY-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-4-31(5-2)35(32,33)24-16-18-28(34-3)25(20-24)26-17-15-23(29-26)21-30-19-11-7-10-14-27(30)22-12-8-6-9-13-22/h6,8-9,12-13,15-18,20,27,29H,4-5,7,10-11,14,19,21H2,1-3H3/t27-/m1/s1.
What are the key properties of N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide has a molecular weight of 495.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide is sourced from PubChem (CID 54506120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).