[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid

C21H23N3O4S2 — CID 24815028

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2)n1
InChIInChI=1S/C21H23N3O4S2/c1-2-17-14-29-21(22-17)19(23-20(25)13-15-6-4-3-5-7-15)12-16-8-10-18(11-9-16)24-30(26,27)28/h3-11,14,19,24H,2,12-13H2,1H3,(H,23,25)(H,26,27,28)/t19-/m0/s1
InChIKeyJWIGAPIAAKCSFG-IBGZPJMESA-N
MW445.57 g/mol
LogP3.56
Rot. Bonds9

About [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid (PubChem CID 24815028) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
PubChem CID24815028
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2)n1
InChIInChI=1S/C21H23N3O4S2/c1-2-17-14-29-21(22-17)19(23-20(25)13-15-6-4-3-5-7-15)12-16-8-10-18(11-9-16)24-30(26,27)28/h3-11,14,19,24H,2,12-13H2,1H3,(H,23,25)(H,26,27,28)/t19-/m0/s1
InChIKeyJWIGAPIAAKCSFG-IBGZPJMESA-N
XLogP3.56
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid (CID 24815028) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid?
The InChIKey is JWIGAPIAAKCSFG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-2-17-14-29-21(22-17)19(23-20(25)13-15-6-4-3-5-7-15)12-16-8-10-18(11-9-16)24-30(26,27)28/h3-11,14,19,24H,2,12-13H2,1H3,(H,23,25)(H,26,27,28)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid has a molecular weight of 445.57 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).