N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid

C45H48BrN3O7S3 — CID 86584809

IUPACN-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
SMILESBrCc1ccccc1.CNN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.COc1ccc(CS[C@@H]2C[C@@H](C(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C23H23NO5S2.C15H18N2O2S.C7H7Br/c1-29-19-9-6-16(7-10-19)15-30-20-13-22(23(25)26)24(14-20)31(27,28)21-11-8-17-4-2-3-5-18(17)12-21;1-13-8-10-15(11-9-13)20(18,19)17(16-2)12-14-6-4-3-5-7-14;8-6-7-4-2-1-3-5-7/h2-12,20,22H,13-15H2,1H3,(H,25,26);3-11,16H,12H2,1-2H3;1-5H,6H2/t20-,22+;;/m1../s1
InChIKeyNWPHIVMDCVZJET-JAKCROMZSA-N
MW919.00 g/mol
LogP8.90
Rot. Bonds13

About N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid

N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 86584809) has the molecular formula C45H48BrN3O7S3 and a molecular weight of 919.00 g/mol. Its IUPAC name is N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID86584809
Molecular FormulaC45H48BrN3O7S3
Molecular Weight919.00 g/mol
Exact Mass917.18
IUPAC NameN-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
SMILESBrCc1ccccc1.CNN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.COc1ccc(CS[C@@H]2C[C@@H](C(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C23H23NO5S2.C15H18N2O2S.C7H7Br/c1-29-19-9-6-16(7-10-19)15-30-20-13-22(23(25)26)24(14-20)31(27,28)21-11-8-17-4-2-3-5-18(17)12-21;1-13-8-10-15(11-9-13)20(18,19)17(16-2)12-14-6-4-3-5-7-14;8-6-7-4-2-1-3-5-7/h2-12,20,22H,13-15H2,1H3,(H,25,26);3-11,16H,12H2,1-2H3;1-5H,6H2/t20-,22+;;/m1../s1
InChIKeyNWPHIVMDCVZJET-JAKCROMZSA-N
XLogP8.90
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.00
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
benzyl 2-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-1-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetate
CID 70001499
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid (CID 86584809) is N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid is BrCc1ccccc1.CNN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.COc1ccc(CS[C@@H]2C[C@@H](C(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is NWPHIVMDCVZJET-JAKCROMZSA-N. The full InChI is InChI=1S/C23H23NO5S2.C15H18N2O2S.C7H7Br/c1-29-19-9-6-16(7-10-19)15-30-20-13-22(23(25)26)24(14-20)31(27,28)21-11-8-17-4-2-3-5-18(17)12-21;1-13-8-10-15(11-9-13)20(18,19)17(16-2)12-14-6-4-3-5-7-14;8-6-7-4-2-1-3-5-7/h2-12,20,22H,13-15H2,1H3,(H,25,26);3-11,16H,12H2,1-2H3;1-5H,6H2/t20-,22+;;/m1../s1.
What are the key properties of N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 919.00 g/mol, XLogP of 8.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86584809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).