N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide

C29H28ClN5O3S2 — CID 10507705

IUPACN-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28ClN5O3S2/c1-35(20-27(36)33-26-18-17-24(19-25(26)30)40(32,37)38)28(31)34-39-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,20H2,1H3,(H2,31,34)(H,33,36)(H2,32,37,38)
InChIKeyMLAAASJROLNLHD-UHFFFAOYSA-N
MW594.16 g/mol
LogP4.81
Rot. Bonds9

About N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide

N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide (PubChem CID 10507705) has the molecular formula C29H28ClN5O3S2 and a molecular weight of 594.16 g/mol. Its IUPAC name is N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
PubChem CID10507705
Molecular FormulaC29H28ClN5O3S2
Molecular Weight594.16 g/mol
Exact Mass593.13
IUPAC NameN-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28ClN5O3S2/c1-35(20-27(36)33-26-18-17-24(19-25(26)30)40(32,37)38)28(31)34-39-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,20H2,1H3,(H2,31,34)(H,33,36)(H2,32,37,38)
InChIKeyMLAAASJROLNLHD-UHFFFAOYSA-N
XLogP4.81
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.16
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 2526439
N-(2-chloro-4-sulfamoylphenyl)pentanamide
CID 43134096
N-(2-chloro-4-sulfamoylphenyl)-3-sulfanylpropanamide
CID 23645367
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid
CID 11082357
2-[N-[2-[N-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
CID 11967085
N-(2-chloro-4-sulfamoylphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475777
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 1330087
O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate
CID 91433269
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
tert-butyl N-[2-(2-fluoro-4-sulfamoylanilino)-2-oxoethyl]-N-methylcarbamate
CID 10808548
N-(2-chloro-4-sulfamoylphenyl)-2-iodobenzamide
CID 43246729
N-(2-chlorophenyl)-2-[methyl-[2-(4-sulfamoylphenoxy)ethyl]amino]acetamide
CID 38171543

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide (CID 10507705) is N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide is CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
The InChIKey is MLAAASJROLNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3S2/c1-35(20-27(36)33-26-18-17-24(19-25(26)30)40(32,37)38)28(31)34-39-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,20H2,1H3,(H2,31,34)(H,33,36)(H2,32,37,38).
What are the key properties of N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide?
N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide has a molecular weight of 594.16 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 10507705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).