tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate

C19H23N3O6S — CID 178147602

IUPACtert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H23N3O6S/c1-19(2,3)28-18(23)20-12-14-5-4-6-15(11-14)13-21-29(26,27)17-9-7-16(8-10-17)22(24)25/h4-11,21H,12-13H2,1-3H3,(H,20,23)
InChIKeyWQBVKMBVGPUDFT-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 178147602) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
PubChem CID178147602
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Nametert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H23N3O6S/c1-19(2,3)28-18(23)20-12-14-5-4-6-15(11-14)13-21-29(26,27)17-9-7-16(8-10-17)22(24)25/h4-11,21H,12-13H2,1-3H3,(H,20,23)
InChIKeyWQBVKMBVGPUDFT-UHFFFAOYSA-N
XLogP3.10
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521624
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate (CID 178147602) is tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is WQBVKMBVGPUDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-19(2,3)28-18(23)20-12-14-5-4-6-15(11-14)13-21-29(26,27)17-9-7-16(8-10-17)22(24)25/h4-11,21H,12-13H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 421.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 178147602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).