[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid

C16H19N3O6S2 — CID 10364401

IUPAC[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid
SMILESCNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19N3O6S2/c1-17-16(20)15(19-26(21,22)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)18-27(23,24)25/h2-10,15,18-19H,11H2,1H3,(H,17,20)(H,23,24,25)/t15-/m0/s1
InChIKeyUUAZZXHDJNVXHF-HNNXBMFYSA-N
MW413.48 g/mol
LogP0.54
Rot. Bonds8

About [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid

[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid (PubChem CID 10364401) has the molecular formula C16H19N3O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid
PubChem CID10364401
Molecular FormulaC16H19N3O6S2
Molecular Weight413.48 g/mol
Exact Mass413.07
IUPAC Name[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid
SMILESCNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19N3O6S2/c1-17-16(20)15(19-26(21,22)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)18-27(23,24)25/h2-10,15,18-19H,11H2,1H3,(H,17,20)(H,23,24,25)/t15-/m0/s1
InChIKeyUUAZZXHDJNVXHF-HNNXBMFYSA-N
XLogP0.54
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
CID 10024248
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 101267303
N-[3-(4-methoxyphenyl)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]benzenesulfonamide
CID 15453074
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
2-(benzenesulfonamido)-N-(2-benzylphenyl)-3-phenylpropanamide
CID 42702728
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid (CID 10364401) is [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid is CNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid?
The InChIKey is UUAZZXHDJNVXHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O6S2/c1-17-16(20)15(19-26(21,22)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)18-27(23,24)25/h2-10,15,18-19H,11H2,1H3,(H,17,20)(H,23,24,25)/t15-/m0/s1.
What are the key properties of [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid?
[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid has a molecular weight of 413.48 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid is sourced from PubChem (CID 10364401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).