tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate

C18H21N3O5S — CID 9068676

IUPACtert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)26-17(23)21-13-9-7-12(8-10-13)16(22)20-14-5-4-6-15(11-14)27(19,24)25/h4-11H,1-3H3,(H,20,22)(H,21,23)(H2,19,24,25)
InChIKeyLELBGOYAYGXGQX-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate (PubChem CID 9068676) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
PubChem CID9068676
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nametert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)26-17(23)21-13-9-7-12(8-10-13)16(22)20-14-5-4-6-15(11-14)27(19,24)25/h4-11H,1-3H3,(H,20,22)(H,21,23)(H2,19,24,25)
InChIKeyLELBGOYAYGXGQX-UHFFFAOYSA-N
XLogP2.93
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
4-hydrazinyl-N-(3-sulfamoylphenyl)benzamide
CID 62237100
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
3-ethoxy-N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]benzamide
CID 154762615
4-(aminomethyl)-N-(3-sulfamoylphenyl)benzamide
CID 29030560
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
4-(chloromethyl)-N-(3-sulfamoylphenyl)benzamide
CID 61251224
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate (CID 9068676) is tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate?
The InChIKey is LELBGOYAYGXGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-18(2,3)26-17(23)21-13-9-7-12(8-10-13)16(22)20-14-5-4-6-15(11-14)27(19,24)25/h4-11H,1-3H3,(H,20,22)(H,21,23)(H2,19,24,25).
What are the key properties of tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate has a molecular weight of 391.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9068676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).