tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate

C17H22N6O5S — CID 10645900

IUPACtert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H22N6O5S/c1-17(2,3)28-16(25)20-10-14(24)23-15-19-9-8-13(22-15)21-11-4-6-12(7-5-11)29(18,26)27/h4-9H,10H2,1-3H3,(H,20,25)(H2,18,26,27)(H2,19,21,22,23,24)
InChIKeyCXSBLQCOJXDUAV-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.33
Rot. Bonds6

About tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 10645900) has the molecular formula C17H22N6O5S and a molecular weight of 422.47 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
PubChem CID10645900
Molecular FormulaC17H22N6O5S
Molecular Weight422.47 g/mol
Exact Mass422.14
IUPAC Nametert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H22N6O5S/c1-17(2,3)28-16(25)20-10-14(24)23-15-19-9-8-13(22-15)21-11-4-6-12(7-5-11)29(18,26)27/h4-9H,10H2,1-3H3,(H,20,25)(H2,18,26,27)(H2,19,21,22,23,24)
InChIKeyCXSBLQCOJXDUAV-UHFFFAOYSA-N
XLogP1.33
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-oxo-2-[[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]amino]ethyl]carbamate
CID 10552698
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
CID 10555372
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
CID 10555371
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate
CID 10837460
2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 171988640
tert-butyl N-[3-oxo-3-[2-(4-sulfamoylphenyl)hydrazinyl]propyl]carbamate
CID 10784627
tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate
CID 122420497
[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 69133156
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 121282010
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate (CID 10645900) is tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate?
The InChIKey is CXSBLQCOJXDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5S/c1-17(2,3)28-16(25)20-10-14(24)23-15-19-9-8-13(22-15)21-11-4-6-12(7-5-11)29(18,26)27/h4-9H,10H2,1-3H3,(H,20,25)(H2,18,26,27)(H2,19,21,22,23,24).
What are the key properties of tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 422.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 10645900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).