tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate

C24H31ClN2O6S — CID 134496446

IUPACtert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate
SMILESCOc1ccc(CN(CCN(CC(=O)OC(C)(C)C)S(C)(=O)=O)c2cc(Cl)ccc2C=O)cc1
InChIInChI=1S/C24H31ClN2O6S/c1-24(2,3)33-23(29)16-27(34(5,30)31)13-12-26(15-18-6-10-21(32-4)11-7-18)22-14-20(25)9-8-19(22)17-28/h6-11,14,17H,12-13,15-16H2,1-5H3
InChIKeyNGPJCUMHKIETFA-UHFFFAOYSA-N
MW511.04 g/mol
LogP3.77
Rot. Bonds11

About tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate

tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate (PubChem CID 134496446) has the molecular formula C24H31ClN2O6S and a molecular weight of 511.04 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate
PubChem CID134496446
Molecular FormulaC24H31ClN2O6S
Molecular Weight511.04 g/mol
Exact Mass510.16
IUPAC Nametert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate
SMILESCOc1ccc(CN(CCN(CC(=O)OC(C)(C)C)S(C)(=O)=O)c2cc(Cl)ccc2C=O)cc1
InChIInChI=1S/C24H31ClN2O6S/c1-24(2,3)33-23(29)16-27(34(5,30)31)13-12-26(15-18-6-10-21(32-4)11-7-18)22-14-20(25)9-8-19(22)17-28/h6-11,14,17H,12-13,15-16H2,1-5H3
InChIKeyNGPJCUMHKIETFA-UHFFFAOYSA-N
XLogP3.77
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.04
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate with MolForge

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Related Compounds

5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 114844036
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
N-tert-butyl-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151280
N-(3-chlorophenyl)-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151312
2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100797510
2-[2-(4-chlorophenyl)ethyl-methylsulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 113152600
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132679455
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
N-tert-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132737184
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132683998
(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate (CID 134496446) is tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate is COc1ccc(CN(CCN(CC(=O)OC(C)(C)C)S(C)(=O)=O)c2cc(Cl)ccc2C=O)cc1.
What is the InChIKey of tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate?
The InChIKey is NGPJCUMHKIETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O6S/c1-24(2,3)33-23(29)16-27(34(5,30)31)13-12-26(15-18-6-10-21(32-4)11-7-18)22-14-20(25)9-8-19(22)17-28/h6-11,14,17H,12-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate?
tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate has a molecular weight of 511.04 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[5-chloro-2-formyl-N-[(4-methoxyphenyl)methyl]anilino]ethyl-methylsulfonylamino]acetate is sourced from PubChem (CID 134496446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).