2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide

C19H27N3O8S3 — CID 90919519

IUPAC2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCSCCC(O)C(O)C(O)C(O)(NC(=O)c1csc(NS(C)(=O)=O)n1)C(O)c1ccccc1
InChIInChI=1S/C19H27N3O8S3/c1-31-9-8-13(23)14(24)16(26)19(28,15(25)11-6-4-3-5-7-11)21-17(27)12-10-32-18(20-12)22-33(2,29)30/h3-7,10,13-16,23-26,28H,8-9H2,1-2H3,(H,20,22)(H,21,27)
InChIKeyPUFNNWMNJJEXAY-UHFFFAOYSA-N
MW521.64 g/mol
LogP-0.50
Rot. Bonds12

About 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide

2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90919519) has the molecular formula C19H27N3O8S3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID90919519
Molecular FormulaC19H27N3O8S3
Molecular Weight521.64 g/mol
Exact Mass521.10
IUPAC Name2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCSCCC(O)C(O)C(O)C(O)(NC(=O)c1csc(NS(C)(=O)=O)n1)C(O)c1ccccc1
InChIInChI=1S/C19H27N3O8S3/c1-31-9-8-13(23)14(24)16(26)19(28,15(25)11-6-4-3-5-7-11)21-17(27)12-10-32-18(20-12)22-33(2,29)30/h3-7,10,13-16,23-26,28H,8-9H2,1-2H3,(H,20,22)(H,21,27)
InChIKeyPUFNNWMNJJEXAY-UHFFFAOYSA-N
XLogP-0.50
TPSA189.31 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 5-0.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 91227209
N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22394807
N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 10209992
2-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 82033336
N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 58635606
N-[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22136621
N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 20764327
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
N-[(1R)-1,4-diphenylbutyl]-2-[2-(methanesulfonamido)-1,3-thiazol-4-yl]acetamide
CID 51931287
ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
CID 153333106
2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568567
2-(aminomethyl)-N-(4-methylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740091

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide (CID 90919519) is 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide is CSCCC(O)C(O)C(O)C(O)(NC(=O)c1csc(NS(C)(=O)=O)n1)C(O)c1ccccc1.
What is the InChIKey of 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PUFNNWMNJJEXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O8S3/c1-31-9-8-13(23)14(24)16(26)19(28,15(25)11-6-4-3-5-7-11)21-17(27)12-10-32-18(20-12)22-33(2,29)30/h3-7,10,13-16,23-26,28H,8-9H2,1-2H3,(H,20,22)(H,21,27).
What are the key properties of 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide?
2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 521.64 g/mol, XLogP of -0.50, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-N-(1,2,3,4,5-pentahydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90919519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).