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

C35H41N3O7S — CID 67760655

IUPACN-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@H]3c3ccccc3)[nH]2)c1.O=C(O)C(=O)O
InChIInChI=1S/C33H39N3O3S.C2H2O4/c1-3-36(24-26-13-7-4-8-14-26)40(37,38)29-19-21-33(39-2)30(23-29)31-20-18-28(34-31)25-35-22-12-6-11-17-32(35)27-15-9-5-10-16-27;3-1(4)2(5)6/h4-5,7-10,13-16,18-21,23,32,34H,3,6,11-12,17,22,24-25H2,1-2H3;(H,3,4)(H,5,6)/t32-;/m0./s1
InChIKeyFPLQKYKPWFYUEV-UCRKPPETSA-N
MW647.79 g/mol
LogP6.17
Rot. Bonds10

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

N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid (PubChem CID 67760655) has the molecular formula C35H41N3O7S and a molecular weight of 647.79 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
PubChem CID67760655
Molecular FormulaC35H41N3O7S
Molecular Weight647.79 g/mol
Exact Mass647.27
IUPAC NameN-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@H]3c3ccccc3)[nH]2)c1.O=C(O)C(=O)O
InChIInChI=1S/C33H39N3O3S.C2H2O4/c1-3-36(24-26-13-7-4-8-14-26)40(37,38)29-19-21-33(39-2)30(23-29)31-20-18-28(34-31)25-35-22-12-6-11-17-32(35)27-15-9-5-10-16-27;3-1(4)2(5)6/h4-5,7-10,13-16,18-21,23,32,34H,3,6,11-12,17,22,24-25H2,1-2H3;(H,3,4)(H,5,6)/t32-;/m0./s1
InChIKeyFPLQKYKPWFYUEV-UCRKPPETSA-N
XLogP6.17
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
The IUPAC name of N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid (CID 67760655) is N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
The canonical SMILES for N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@H]3c3ccccc3)[nH]2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
The InChIKey is FPLQKYKPWFYUEV-UCRKPPETSA-N. The full InChI is InChI=1S/C33H39N3O3S.C2H2O4/c1-3-36(24-26-13-7-4-8-14-26)40(37,38)29-19-21-33(39-2)30(23-29)31-20-18-28(34-31)25-35-22-12-6-11-17-32(35)27-15-9-5-10-16-27;3-1(4)2(5)6/h4-5,7-10,13-16,18-21,23,32,34H,3,6,11-12,17,22,24-25H2,1-2H3;(H,3,4)(H,5,6)/t32-;/m0./s1.
What are the key properties of N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid?
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid has a molecular weight of 647.79 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid is sourced from PubChem (CID 67760655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).