2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid

C22H23N3O6S2 — CID 170308800

IUPAC2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid
SMILESCCCS(=O)(=O)Nc1ccc(S(=O)(=O)O)c(-c2ccccc2NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H23N3O6S2/c1-2-14-32(27,28)25-17-12-13-21(33(29,30)31)19(15-17)18-10-6-7-11-20(18)24-22(26)23-16-8-4-3-5-9-16/h3-13,15,25H,2,14H2,1H3,(H2,23,24,26)(H,29,30,31)
InChIKeyGEVLBCVQDJCBRN-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.40
Rot. Bonds8

About 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid

2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid (PubChem CID 170308800) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid
PubChem CID170308800
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid
SMILESCCCS(=O)(=O)Nc1ccc(S(=O)(=O)O)c(-c2ccccc2NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H23N3O6S2/c1-2-14-32(27,28)25-17-12-13-21(33(29,30)31)19(15-17)18-10-6-7-11-20(18)24-22(26)23-16-8-4-3-5-9-16/h3-13,15,25H,2,14H2,1H3,(H2,23,24,26)(H,29,30,31)
InChIKeyGEVLBCVQDJCBRN-UHFFFAOYSA-N
XLogP4.40
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
CID 173100746
4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
CID 170308775
2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid
CID 174228207
(2S)-2-amino-3,3-dimethyl-N-[3-(propylsulfonylamino)phenyl]butanamide
CID 119794996
2-amino-2-phenyl-N-[3-(propylsulfonylamino)phenyl]propanamide;hydrochloride
CID 120592815
(2S)-2-amino-3,3-dimethyl-N-[3-(propylsulfonylamino)phenyl]butanamide;hydrochloride
CID 119794995
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 146421969
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
2-phenyl-N-[4-(propylsulfonylamino)phenyl]-2-pyrrolidin-1-ylacetamide
CID 86886985
N-[2-(phenylcarbamoylamino)phenyl]acetamide
CID 113093680

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid?
The IUPAC name of 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid (CID 170308800) is 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid.
What is the SMILES notation for 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid?
The canonical SMILES for 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid is CCCS(=O)(=O)Nc1ccc(S(=O)(=O)O)c(-c2ccccc2NC(=O)Nc2ccccc2)c1.
What is the InChIKey of 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid?
The InChIKey is GEVLBCVQDJCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-2-14-32(27,28)25-17-12-13-21(33(29,30)31)19(15-17)18-10-6-7-11-20(18)24-22(26)23-16-8-4-3-5-9-16/h3-13,15,25H,2,14H2,1H3,(H2,23,24,26)(H,29,30,31).
What are the key properties of 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid?
2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid has a molecular weight of 489.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid is sourced from PubChem (CID 170308800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).