tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate

C32H34N4O5S — CID 149433895

IUPACtert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)Nc2ccc(NS(=O)(=O)c3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C32H34N4O5S/c1-32(2,3)41-31(38)34-22-24-11-9-10-23(20-24)21-33-30(37)35-26-16-18-27(19-17-26)36-42(39,40)29-15-8-7-14-28(29)25-12-5-4-6-13-25/h4-20,36H,21-22H2,1-3H3,(H,34,38)(H2,33,35,37)
InChIKeyZWMFXVYZYHYXJN-UHFFFAOYSA-N
MW586.71 g/mol
LogP6.50
Rot. Bonds9

About tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate (PubChem CID 149433895) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
PubChem CID149433895
Molecular FormulaC32H34N4O5S
Molecular Weight586.71 g/mol
Exact Mass586.22
IUPAC Nametert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)Nc2ccc(NS(=O)(=O)c3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C32H34N4O5S/c1-32(2,3)41-31(38)34-22-24-11-9-10-23(20-24)21-33-30(37)35-26-16-18-27(19-17-26)36-42(39,40)29-15-8-7-14-28(29)25-12-5-4-6-13-25/h4-20,36H,21-22H2,1-3H3,(H,34,38)(H2,33,35,37)
InChIKeyZWMFXVYZYHYXJN-UHFFFAOYSA-N
XLogP6.50
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307
1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71139051
1-(2-chloro-4-pyridinyl)-3-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]urea
CID 88907437
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate (CID 149433895) is tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)Nc2ccc(NS(=O)(=O)c3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is ZWMFXVYZYHYXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-32(2,3)41-31(38)34-22-24-11-9-10-23(20-24)21-33-30(37)35-26-16-18-27(19-17-26)36-42(39,40)29-15-8-7-14-28(29)25-12-5-4-6-13-25/h4-20,36H,21-22H2,1-3H3,(H,34,38)(H2,33,35,37).
What are the key properties of tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 586.71 g/mol, XLogP of 6.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 149433895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).