[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium

C18H21N4O5S+ — CID 91929601

IUPAC[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cccc(S(=O)(=O)NCCCC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H20N4O5S/c19-17(20)12-4-2-7-15(11-12)28(26,27)21-9-3-8-16(23)22-14-6-1-5-13(10-14)18(24)25/h1-2,4-7,10-11,21H,3,8-9H2,(H3,19,20)(H,22,23)(H,24,25)/p+1
InChIKeyQXXWXTMTDJIQAI-UHFFFAOYSA-O
MW405.46 g/mol
LogP-0.45
Rot. Bonds9

About [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium

[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium (PubChem CID 91929601) has the molecular formula C18H21N4O5S+ and a molecular weight of 405.46 g/mol. Its IUPAC name is [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium
PubChem CID91929601
Molecular FormulaC18H21N4O5S+
Molecular Weight405.46 g/mol
Exact Mass405.12
IUPAC Name[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cccc(S(=O)(=O)NCCCC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H20N4O5S/c19-17(20)12-4-2-7-15(11-12)28(26,27)21-9-3-8-16(23)22-14-6-1-5-13(10-14)18(24)25/h1-2,4-7,10-11,21H,3,8-9H2,(H3,19,20)(H,22,23)(H,24,25)/p+1
InChIKeyQXXWXTMTDJIQAI-UHFFFAOYSA-O
XLogP-0.45
TPSA164.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 71477830
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
N-[3-(2-aminoethylsulfamoyl)phenyl]hex-5-enamide
CID 119465969
N'-[3-(2-aminoethylsulfamoyl)phenyl]-N-ethylpentanediamide
CID 119465943
3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
CID 58594562
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
4-[(4-fluorophenyl)sulfonylamino]-N-[3-(sulfamoylamino)phenyl]butanamide
CID 55558986

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium (CID 91929601) is [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium is NC(=[NH2+])c1cccc(S(=O)(=O)NCCCC(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium?
The InChIKey is QXXWXTMTDJIQAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O5S/c19-17(20)12-4-2-7-15(11-12)28(26,27)21-9-3-8-16(23)22-14-6-1-5-13(10-14)18(24)25/h1-2,4-7,10-11,21H,3,8-9H2,(H3,19,20)(H,22,23)(H,24,25)/p+1.
What are the key properties of [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium?
[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium has a molecular weight of 405.46 g/mol, XLogP of -0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium is sourced from PubChem (CID 91929601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).