tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate

C27H37ClN2O6S — CID 58737339

IUPACtert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate
SMILESCOc1ccc(C(=O)CCCCCN(CCc2ccccc2Cl)C(=O)OC(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37ClN2O6S/c1-27(2,3)36-26(32)30(18-16-20-11-8-9-12-22(20)28)17-10-6-7-13-24(31)21-14-15-25(35-4)23(19-21)29-37(5,33)34/h8-9,11-12,14-15,19,29H,6-7,10,13,16-18H2,1-5H3
InChIKeyZOGMQUAONIWBCD-UHFFFAOYSA-N
MW553.12 g/mol
LogP5.94
Rot. Bonds13

About tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate

tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate (PubChem CID 58737339) has the molecular formula C27H37ClN2O6S and a molecular weight of 553.12 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate
PubChem CID58737339
Molecular FormulaC27H37ClN2O6S
Molecular Weight553.12 g/mol
Exact Mass552.21
IUPAC Nametert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate
SMILESCOc1ccc(C(=O)CCCCCN(CCc2ccccc2Cl)C(=O)OC(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37ClN2O6S/c1-27(2,3)36-26(32)30(18-16-20-11-8-9-12-22(20)28)17-10-6-7-13-24(31)21-14-15-25(35-4)23(19-21)29-37(5,33)34/h8-9,11-12,14-15,19,29H,6-7,10,13,16-18H2,1-5H3
InChIKeyZOGMQUAONIWBCD-UHFFFAOYSA-N
XLogP5.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.12
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate
CID 87738058
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 59153322
2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid
CID 69217513
tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopentyl]-N-[2-(2-hydroxyphenyl)ethyl]carbamate
CID 71045853
tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate
CID 142261001
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577011
methyl 3-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxybenzoate
CID 100633924
tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate
CID 73347887
5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]pentan-1-one
CID 142261137
tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 58870462
tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
CID 11094031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate (CID 58737339) is tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate is COc1ccc(C(=O)CCCCCN(CCc2ccccc2Cl)C(=O)OC(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate?
The InChIKey is ZOGMQUAONIWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O6S/c1-27(2,3)36-26(32)30(18-16-20-11-8-9-12-22(20)28)17-10-6-7-13-24(31)21-14-15-25(35-4)23(19-21)29-37(5,33)34/h8-9,11-12,14-15,19,29H,6-7,10,13,16-18H2,1-5H3.
What are the key properties of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate?
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate has a molecular weight of 553.12 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate is sourced from PubChem (CID 58737339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).