(2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide

C22H27N5O5S3 — CID 44572519

IUPAC(2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H27N5O5S3/c23-35(31,32)24-14-8-7-13-19(27-34(29,30)16-17-9-3-1-4-10-17)21(28)26-22-25-20(15-33-22)18-11-5-2-6-12-18/h1-6,9-12,15,19,24,27H,7-8,13-14,16H2,(H2,23,31,32)(H,25,26,28)/t19-/m0/s1
InChIKeyMKCHJUTTYARUOA-IBGZPJMESA-N
MW537.69 g/mol
LogP2.20
Rot. Bonds13

About (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide

(2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (PubChem CID 44572519) has the molecular formula C22H27N5O5S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
PubChem CID44572519
Molecular FormulaC22H27N5O5S3
Molecular Weight537.69 g/mol
Exact Mass537.12
IUPAC Name(2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H27N5O5S3/c23-35(31,32)24-14-8-7-13-19(27-34(29,30)16-17-9-3-1-4-10-17)21(28)26-22-25-20(15-33-22)18-11-5-2-6-12-18/h1-6,9-12,15,19,24,27H,7-8,13-14,16H2,(H2,23,31,32)(H,25,26,28)/t19-/m0/s1
InChIKeyMKCHJUTTYARUOA-IBGZPJMESA-N
XLogP2.20
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 71542350
2-Cinnamamido-4-phenylthiazole
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N-(4-Phenyl-1,3-thiazol-2-yl)-7-sulfanyl-heptanamide
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CID 871637
2-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 7597179
2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 813276
Dodecanamide, N-(4-phenyl-2-thiazolyl)-
CID 3054676
Ptach
CID 11395181
(2S)-2-amino-N-(4,5-diphenyl-1,3-thiazol-2-yl)propanamide
CID 23646351
4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
CID 137642813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The IUPAC name of (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (CID 44572519) is (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.
What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The canonical SMILES for (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is NS(=O)(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The InChIKey is MKCHJUTTYARUOA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O5S3/c23-35(31,32)24-14-8-7-13-19(27-34(29,30)16-17-9-3-1-4-10-17)21(28)26-22-25-20(15-33-22)18-11-5-2-6-12-18/h1-6,9-12,15,19,24,27H,7-8,13-14,16H2,(H2,23,31,32)(H,25,26,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
(2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide has a molecular weight of 537.69 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is sourced from PubChem (CID 44572519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).