[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium

C21H27N4O5S+ — CID 91929622

IUPAC[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)15-4-8-16(9-5-15)25-18(26)12-13-24-31(28,29)17-10-6-14(7-11-17)19(22)23/h4-11,24H,12-13H2,1-3H3,(H3,22,23)(H,25,26)/p+1
InChIKeyUFIFBFHOQIHZMQ-UHFFFAOYSA-O
MW447.54 g/mol
LogP0.41
Rot. Bonds8

About [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium

[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium (PubChem CID 91929622) has the molecular formula C21H27N4O5S+ and a molecular weight of 447.54 g/mol. Its IUPAC name is [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium
PubChem CID91929622
Molecular FormulaC21H27N4O5S+
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)15-4-8-16(9-5-15)25-18(26)12-13-24-31(28,29)17-10-6-14(7-11-17)19(22)23/h4-11,24H,12-13H2,1-3H3,(H3,22,23)(H,25,26)/p+1
InChIKeyUFIFBFHOQIHZMQ-UHFFFAOYSA-O
XLogP0.41
TPSA153.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
CID 9413514
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
4-[3-[(4-fluorophenyl)sulfonylamino]propanoylamino]benzamide
CID 9441750
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
3-[(4-acetylphenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 42369414
methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate
CID 55855713
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669
3-[(4-tert-butylphenyl)sulfonylamino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 60516647
butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate
CID 35143705
3-[(4-chlorophenyl)sulfonylamino]-N-[4-(propylsulfamoyl)phenyl]propanamide
CID 17225792
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 17192102

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium (CID 91929622) is [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium is CC(C)(C)OC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1.
What is the InChIKey of [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium?
The InChIKey is UFIFBFHOQIHZMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)15-4-8-16(9-5-15)25-18(26)12-13-24-31(28,29)17-10-6-14(7-11-17)19(22)23/h4-11,24H,12-13H2,1-3H3,(H3,22,23)(H,25,26)/p+1.
What are the key properties of [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium?
[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium has a molecular weight of 447.54 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium is sourced from PubChem (CID 91929622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).