N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid

C34H39N3O7S — CID 67779485

IUPACN-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.O=C(O)C(=O)O
InChIInChI=1S/C32H37N3O3S.C2H2O4/c1-34(23-25-12-6-3-7-13-25)39(36,37)28-18-20-32(38-2)29(22-28)30-19-17-27(33-30)24-35-21-11-5-10-16-31(35)26-14-8-4-9-15-26;3-1(4)2(5)6/h3-4,6-9,12-15,17-20,22,31,33H,5,10-11,16,21,23-24H2,1-2H3;(H,3,4)(H,5,6)/t31-;/m1./s1
InChIKeyCQARIXJQVLROHE-JSSVAETHSA-N
MW633.77 g/mol
LogP5.78
Rot. Bonds9

About N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid

N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid (PubChem CID 67779485) has the molecular formula C34H39N3O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
PubChem CID67779485
Molecular FormulaC34H39N3O7S
Molecular Weight633.77 g/mol
Exact Mass633.25
IUPAC NameN-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.O=C(O)C(=O)O
InChIInChI=1S/C32H37N3O3S.C2H2O4/c1-34(23-25-12-6-3-7-13-25)39(36,37)28-18-20-32(38-2)29(22-28)30-19-17-27(33-30)24-35-21-11-5-10-16-31(35)26-14-8-4-9-15-26;3-1(4)2(5)6/h3-4,6-9,12-15,17-20,22,31,33H,5,10-11,16,21,23-24H2,1-2H3;(H,3,4)(H,5,6)/t31-;/m1./s1
InChIKeyCQARIXJQVLROHE-JSSVAETHSA-N
XLogP5.78
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
(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
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-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867
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-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
The IUPAC name of N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid (CID 67779485) is N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
The canonical SMILES for N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid is COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
The InChIKey is CQARIXJQVLROHE-JSSVAETHSA-N. The full InChI is InChI=1S/C32H37N3O3S.C2H2O4/c1-34(23-25-12-6-3-7-13-25)39(36,37)28-18-20-32(38-2)29(22-28)30-19-17-27(33-30)24-35-21-11-5-10-16-31(35)26-14-8-4-9-15-26;3-1(4)2(5)6/h3-4,6-9,12-15,17-20,22,31,33H,5,10-11,16,21,23-24H2,1-2H3;(H,3,4)(H,5,6)/t31-;/m1./s1.
What are the key properties of N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid has a molecular weight of 633.77 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid is sourced from PubChem (CID 67779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).