[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium

C20H27N4O5S+ — CID 74424924

IUPAC[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H26N4O5S/c1-24(2,3)14-17(13-19(25)26)22-20(27)21-15-8-7-9-16(12-15)23-30(28,29)18-10-5-4-6-11-18/h4-12,17,23H,13-14H2,1-3H3,(H2-,21,22,25,26,27)/p+1
InChIKeyVGNGRMURHXJKIS-UHFFFAOYSA-O
MW435.53 g/mol
LogP2.16
Rot. Bonds9

About [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium

[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium (PubChem CID 74424924) has the molecular formula C20H27N4O5S+ and a molecular weight of 435.53 g/mol. Its IUPAC name is [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium
PubChem CID74424924
Molecular FormulaC20H27N4O5S+
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H26N4O5S/c1-24(2,3)14-17(13-19(25)26)22-20(27)21-15-8-7-9-16(12-15)23-30(28,29)18-10-5-4-6-11-18/h4-12,17,23H,13-14H2,1-3H3,(H2-,21,22,25,26,27)/p+1
InChIKeyVGNGRMURHXJKIS-UHFFFAOYSA-O
XLogP2.16
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
1-[3-[(4-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622040
N-[3-(benzenesulfonamido)phenyl]-2-benzhydryloxyacetamide
CID 55721516
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366210
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211
N-[3-(benzenesulfonamido)phenyl]-4-phenylbutanamide
CID 55706016
N-[3-(benzenesulfonamido)phenyl]-3-(2-hydroxyphenyl)propanamide
CID 55721517
N-[3-(benzenesulfonamido)phenyl]-4-methylsulfanylbenzamide
CID 78875489
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
2-[3-(benzenesulfonamido)anilino]-N-pyridin-4-ylacetamide
CID 23206275

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium (CID 74424924) is [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)NC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium?
The InChIKey is VGNGRMURHXJKIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O5S/c1-24(2,3)14-17(13-19(25)26)22-20(27)21-15-8-7-9-16(12-15)23-30(28,29)18-10-5-4-6-11-18/h4-12,17,23H,13-14H2,1-3H3,(H2-,21,22,25,26,27)/p+1.
What are the key properties of [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium?
[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium has a molecular weight of 435.53 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 74424924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).