2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

C31H50N6O12S4 — CID 22948506

IUPAC2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCCS(=O)(=O)CS(=O)(=O)CCOC(=O)Nc2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c(C)c1
InChIInChI=1S/C31H50N6O12S4/c1-7-36(15-13-32-50(5,40)41)26-9-11-28(24(3)21-26)34-30(38)48-17-19-52(44,45)23-53(46,47)20-18-49-31(39)35-29-12-10-27(22-25(29)4)37(8-2)16-14-33-51(6,42)43/h9-12,21-22,32-33H,7-8,13-20,23H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyZWLDWAFVEKTQOX-UHFFFAOYSA-N
MW827.04 g/mol
LogP1.64
Rot. Bonds22

About 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (PubChem CID 22948506) has the molecular formula C31H50N6O12S4 and a molecular weight of 827.04 g/mol. Its IUPAC name is 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
PubChem CID22948506
Molecular FormulaC31H50N6O12S4
Molecular Weight827.04 g/mol
Exact Mass826.24
IUPAC Name2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCCS(=O)(=O)CS(=O)(=O)CCOC(=O)Nc2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c(C)c1
InChIInChI=1S/C31H50N6O12S4/c1-7-36(15-13-32-50(5,40)41)26-9-11-28(24(3)21-26)34-30(38)48-17-19-52(44,45)23-53(46,47)20-18-49-31(39)35-29-12-10-27(22-25(29)4)37(8-2)16-14-33-51(6,42)43/h9-12,21-22,32-33H,7-8,13-20,23H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyZWLDWAFVEKTQOX-UHFFFAOYSA-N
XLogP1.64
TPSA243.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate with MolForge

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Related Compounds

2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095187
2-(5-chloro-1,3-oxazol-2-yl)ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 59085227
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095133
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
[4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095153
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The IUPAC name of 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (CID 22948506) is 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.
What is the SMILES notation for 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The canonical SMILES for 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is CCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCCS(=O)(=O)CS(=O)(=O)CCOC(=O)Nc2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c(C)c1.
What is the InChIKey of 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The InChIKey is ZWLDWAFVEKTQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O12S4/c1-7-36(15-13-32-50(5,40)41)26-9-11-28(24(3)21-26)34-30(38)48-17-19-52(44,45)23-53(46,47)20-18-49-31(39)35-29-12-10-27(22-25(29)4)37(8-2)16-14-33-51(6,42)43/h9-12,21-22,32-33H,7-8,13-20,23H2,1-6H3,(H,34,38)(H,35,39).
What are the key properties of 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate has a molecular weight of 827.04 g/mol, XLogP of 1.64, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 22948506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).