tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate

C20H26N2O5S — CID 101378488

IUPACtert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26N2O5S/c1-14-6-12-17(13-7-14)28(24,25)22-18(21-19(23)27-20(2,3)4)15-8-10-16(26-5)11-9-15/h6-13,18,22H,1-5H3,(H,21,23)
InChIKeyUIZLSZXFDXJJCS-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate

tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate (PubChem CID 101378488) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
PubChem CID101378488
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nametert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26N2O5S/c1-14-6-12-17(13-7-14)28(24,25)22-18(21-19(23)27-20(2,3)4)15-8-10-16(26-5)11-9-15/h6-13,18,22H,1-5H3,(H,21,23)
InChIKeyUIZLSZXFDXJJCS-UHFFFAOYSA-N
XLogP3.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 11328197
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 139607753

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate (CID 101378488) is tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate is COc1ccc(C(NC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate?
The InChIKey is UIZLSZXFDXJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14-6-12-17(13-7-14)28(24,25)22-18(21-19(23)27-20(2,3)4)15-8-10-16(26-5)11-9-15/h6-13,18,22H,1-5H3,(H,21,23).
What are the key properties of tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate?
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate has a molecular weight of 406.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate is sourced from PubChem (CID 101378488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).