N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide

C27H43N5O4S2Si — CID 160538796

IUPACN-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide
SMILESC#CCCC(=O)N(C)Cc1ccc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc1.CNCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H31N3O2SSi.C8H12N2O2S/c1-8-9-10-18(23)22(5)15-16-11-13-17(14-12-16)25(20,24)21-26(6,7)19(2,3)4;1-10-6-7-2-4-8(5-3-7)13(9,11)12/h1,11-14H,9-10,15H2,2-7H3,(H2,20,21,24);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeyQWMQRNYDFLKBAO-UHFFFAOYSA-N
MW593.89 g/mol
LogP3.82
Rot. Bonds9

About N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide

N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide (PubChem CID 160538796) has the molecular formula C27H43N5O4S2Si and a molecular weight of 593.89 g/mol. Its IUPAC name is N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide
PubChem CID160538796
Molecular FormulaC27H43N5O4S2Si
Molecular Weight593.89 g/mol
Exact Mass593.25
IUPAC NameN-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide
SMILESC#CCCC(=O)N(C)Cc1ccc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc1.CNCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H31N3O2SSi.C8H12N2O2S/c1-8-9-10-18(23)22(5)15-16-11-13-17(14-12-16)25(20,24)21-26(6,7)19(2,3)4;1-10-6-7-2-4-8(5-3-7)13(9,11)12/h1,11-14H,9-10,15H2,2-7H3,(H2,20,21,24);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeyQWMQRNYDFLKBAO-UHFFFAOYSA-N
XLogP3.82
TPSA147.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.89
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide
CID 137443192
N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 146603323
N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 153465028
N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
CID 94692251
tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-3-yl]methyl]-N-methylcarbamate
CID 167348309
2-methyl-2-(methylamino)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 62834122
2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 78909532
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N,N-dimethylbenzamide
CID 167348197
N-methyl-N-[(4-methylphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18114332
4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 66335292
2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 114290942
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 25487197

Frequently Asked Questions

What is the IUPAC name of N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide (CID 160538796) is N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide is C#CCCC(=O)N(C)Cc1ccc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc1.CNCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is QWMQRNYDFLKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2SSi.C8H12N2O2S/c1-8-9-10-18(23)22(5)15-16-11-13-17(14-12-16)25(20,24)21-26(6,7)19(2,3)4;1-10-6-7-2-4-8(5-3-7)13(9,11)12/h1,11-14H,9-10,15H2,2-7H3,(H2,20,21,24);2-5,10H,6H2,1H3,(H2,9,11,12).
What are the key properties of N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide?
N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 593.89 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 160538796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).