bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride

C56H56ClN5O11S4 — CID 161392687

IUPACbis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride
SMILESO=Cc1ccc(S(=O)(=O)Cl)cc1.O=Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.O=Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.O=S(=O)(NCc1ccccc1)c1ccc(CNCc2ccccn2)cc1.[2H]C
InChIInChI=1S/C20H21N3O2S.2C14H13NO3S.C7H5ClO3S.CH4/c24-26(25,23-15-17-6-2-1-3-7-17)20-11-9-18(10-12-20)14-21-16-19-8-4-5-13-22-19;2*16-11-13-6-8-14(9-7-13)19(17,18)15-10-12-4-2-1-3-5-12;8-12(10,11)7-3-1-6(5-9)2-4-7;/h1-13,21,23H,14-16H2;2*1-9,11,15H,10H2;1-5H;1H4/i;;;;1D
InChIKeyVTERRHKMZKQQOG-KBJZJHATSA-N
MW1139.82 g/mol
LogP8.87
Rot. Bonds20

About bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride

bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride (PubChem CID 161392687) has the molecular formula C56H56ClN5O11S4 and a molecular weight of 1139.82 g/mol. Its IUPAC name is bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride.

Molecular Properties

Compound Namebis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride
PubChem CID161392687
Molecular FormulaC56H56ClN5O11S4
Molecular Weight1139.82 g/mol
Exact Mass1138.26
IUPAC Namebis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride
SMILESO=Cc1ccc(S(=O)(=O)Cl)cc1.O=Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.O=Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.O=S(=O)(NCc1ccccc1)c1ccc(CNCc2ccccn2)cc1.[2H]C
InChIInChI=1S/C20H21N3O2S.2C14H13NO3S.C7H5ClO3S.CH4/c24-26(25,23-15-17-6-2-1-3-7-17)20-11-9-18(10-12-20)14-21-16-19-8-4-5-13-22-19;2*16-11-13-6-8-14(9-7-13)19(17,18)15-10-12-4-2-1-3-5-12;8-12(10,11)7-3-1-6(5-9)2-4-7;/h1-13,21,23H,14-16H2;2*1-9,11,15H,10H2;1-5H;1H4/i;;;;1D
InChIKeyVTERRHKMZKQQOG-KBJZJHATSA-N
XLogP8.87
TPSA248.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.82
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 3663787
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
N-benzyl-N-(cyclopropylmethyl)-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
CID 59826139
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
4-ethoxy-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzenesulfonamide
CID 87032975
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5073703
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 1090581
1-[4-(methoxymethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 60751892
1-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 17294585

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride?
The IUPAC name of bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride (CID 161392687) is bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride.
What is the SMILES notation for bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride?
The canonical SMILES for bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride is O=Cc1ccc(S(=O)(=O)Cl)cc1.O=Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.O=Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.O=S(=O)(NCc1ccccc1)c1ccc(CNCc2ccccn2)cc1.[2H]C.
What is the InChIKey of bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride?
The InChIKey is VTERRHKMZKQQOG-KBJZJHATSA-N. The full InChI is InChI=1S/C20H21N3O2S.2C14H13NO3S.C7H5ClO3S.CH4/c24-26(25,23-15-17-6-2-1-3-7-17)20-11-9-18(10-12-20)14-21-16-19-8-4-5-13-22-19;2*16-11-13-6-8-14(9-7-13)19(17,18)15-10-12-4-2-1-3-5-12;8-12(10,11)7-3-1-6(5-9)2-4-7;/h1-13,21,23H,14-16H2;2*1-9,11,15H,10H2;1-5H;1H4/i;;;;1D.
What are the key properties of bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride?
bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride has a molecular weight of 1139.82 g/mol, XLogP of 8.87, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-4-formylbenzenesulfonamide);N-benzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;deuteriomethane;4-formylbenzenesulfonyl chloride is sourced from PubChem (CID 161392687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).