benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid

C36H43Cl2F3N4O9S — CID 67341762

IUPACbenzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)C(C)N(C(=O)C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Cl)N(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1)C(C)C)OCC
InChIInChI=1S/C36H43Cl2F3N4O9S/c1-6-52-32(53-7-2)22-43(23(3)4)33(46)24(5)45(27-15-13-26(37)14-16-27)34(47)30(44(35(48)49)21-25-11-9-8-10-12-25)20-42-55(50,51)31-18-17-28(19-29(31)38)54-36(39,40)41/h8-19,23-24,30,32,42H,6-7,20-22H2,1-5H3,(H,48,49)
InChIKeyDCHGTQCSEWLABP-UHFFFAOYSA-N
MW835.73 g/mol
LogP6.78
Rot. Bonds19

About benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid

benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 67341762) has the molecular formula C36H43Cl2F3N4O9S and a molecular weight of 835.73 g/mol. Its IUPAC name is benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid
PubChem CID67341762
Molecular FormulaC36H43Cl2F3N4O9S
Molecular Weight835.73 g/mol
Exact Mass834.21
IUPAC Namebenzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)C(C)N(C(=O)C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Cl)N(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1)C(C)C)OCC
InChIInChI=1S/C36H43Cl2F3N4O9S/c1-6-52-32(53-7-2)22-43(23(3)4)33(46)24(5)45(27-15-13-26(37)14-16-27)34(47)30(44(35(48)49)21-25-11-9-8-10-12-25)20-42-55(50,51)31-18-17-28(19-29(31)38)54-36(39,40)41/h8-19,23-24,30,32,42H,6-7,20-22H2,1-5H3,(H,48,49)
InChIKeyDCHGTQCSEWLABP-UHFFFAOYSA-N
XLogP6.78
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.73
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid
CID 68690807
[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid
CID 68697230
[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
CID 67339533
2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172005
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 125043895
(2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739676
N-[(4-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125085038
(2S)-N-benzyl-N-butan-2-yl-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 56536513
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104910
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731570
N,N-dibenzyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 5105119
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739882

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid (CID 67341762) is benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(C(=O)C(C)N(C(=O)C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Cl)N(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1)C(C)C)OCC.
What is the InChIKey of benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is DCHGTQCSEWLABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2F3N4O9S/c1-6-52-32(53-7-2)22-43(23(3)4)33(46)24(5)45(27-15-13-26(37)14-16-27)34(47)30(44(35(48)49)21-25-11-9-8-10-12-25)20-42-55(50,51)31-18-17-28(19-29(31)38)54-36(39,40)41/h8-19,23-24,30,32,42H,6-7,20-22H2,1-5H3,(H,48,49).
What are the key properties of benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 835.73 g/mol, XLogP of 6.78, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67341762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).