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

C22H25N3O5S2 — CID 24857471

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(OC)c2)n1
InChIInChI=1S/C22H25N3O5S2/c1-3-17-14-31-22(23-17)20(12-15-7-9-18(10-8-15)25-32(27,28)29)24-21(26)13-16-5-4-6-19(11-16)30-2/h4-11,14,20,25H,3,12-13H2,1-2H3,(H,24,26)(H,27,28,29)/t20-/m0/s1
InChIKeyRCKIITSHDNZSIP-FQEVSTJZSA-N
MW475.59 g/mol
LogP3.57
Rot. Bonds10

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

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 24857471) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID24857471
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(OC)c2)n1
InChIInChI=1S/C22H25N3O5S2/c1-3-17-14-31-22(23-17)20(12-15-7-9-18(10-8-15)25-32(27,28)29)24-21(26)13-16-5-4-6-19(11-16)30-2/h4-11,14,20,25H,3,12-13H2,1-2H3,(H,24,26)(H,27,28,29)/t20-/m0/s1
InChIKeyRCKIITSHDNZSIP-FQEVSTJZSA-N
XLogP3.57
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2796264
N-[(3-methoxyphenyl)-[4-(2-methylphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 46943546
N-[(3-methoxyphenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49789516
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
CID 24816137
[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
CID 24816139
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
CID 24816216
[4-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
CID 24816217
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857470
[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857473
[4-[(2S)-2-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857474
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(2-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid
CID 24857475
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857572

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (CID 24857471) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(OC)c2)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is RCKIITSHDNZSIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-3-17-14-31-22(23-17)20(12-15-7-9-18(10-8-15)25-32(27,28)29)24-21(26)13-16-5-4-6-19(11-16)30-2/h4-11,14,20,25H,3,12-13H2,1-2H3,(H,24,26)(H,27,28,29)/t20-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 475.59 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).