[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

C26H37IN4O6S2 — CID 171543000

IUPAC[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
SMILESCOC1(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([I-][N+](=O)O)c2)CCCCC1
InChIInChI=1S/C26H37IN4O6S2/c1-30(2)17-14-20(19-38-21-10-6-4-7-11-21)28-24-13-12-22(18-23(24)27-31(33)34)39(35,36)29-25(32)26(37-3)15-8-5-9-16-26/h4,6-7,10-13,18,20,28H,5,8-9,14-17,19H2,1-3H3,(H,29,32)(H,33,34)/t20-/m1/s1
InChIKeyALNWAVUNUCJAGE-HXUWFJFHSA-N
MW692.64 g/mol
LogP0.71
Rot. Bonds14

About [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (PubChem CID 171543000) has the molecular formula C26H37IN4O6S2 and a molecular weight of 692.64 g/mol. Its IUPAC name is [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.

Molecular Properties

Compound Name[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
PubChem CID171543000
Molecular FormulaC26H37IN4O6S2
Molecular Weight692.64 g/mol
Exact Mass692.12
IUPAC Name[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
SMILESCOC1(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([I-][N+](=O)O)c2)CCCCC1
InChIInChI=1S/C26H37IN4O6S2/c1-30(2)17-14-20(19-38-21-10-6-4-7-11-21)28-24-13-12-22(18-23(24)27-31(33)34)39(35,36)29-25(32)26(37-3)15-8-5-9-16-26/h4,6-7,10-13,18,20,28H,5,8-9,14-17,19H2,1-3H3,(H,29,32)(H,33,34)/t20-/m1/s1
InChIKeyALNWAVUNUCJAGE-HXUWFJFHSA-N
XLogP0.71
TPSA128.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.64
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium with MolForge

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Related Compounds

[2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
CID 171543385
[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
CID 171543241
[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
CID 171543201
[2-[[(2R)-1-cyclohexylsulfanyl-4-(dimethylamino)butan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
CID 171543161
N-[4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
CID 171543083
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methyloxane-4-carboxamide
CID 171543091
[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]-methylamino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
CID 171542514
N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide
CID 171542782
1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide
CID 171543197
N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide
CID 171542862
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
N-[3,5-difluoro-4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonyl-1-methoxycycloheptane-1-carboxamide
CID 171542901

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The IUPAC name of [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (CID 171543000) is [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.
What is the SMILES notation for [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The canonical SMILES for [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is COC1(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([I-][N+](=O)O)c2)CCCCC1.
What is the InChIKey of [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The InChIKey is ALNWAVUNUCJAGE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37IN4O6S2/c1-30(2)17-14-20(19-38-21-10-6-4-7-11-21)28-24-13-12-22(18-23(24)27-31(33)34)39(35,36)29-25(32)26(37-3)15-8-5-9-16-26/h4,6-7,10-13,18,20,28H,5,8-9,14-17,19H2,1-3H3,(H,29,32)(H,33,34)/t20-/m1/s1.
What are the key properties of [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
[2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium has a molecular weight of 692.64 g/mol, XLogP of 0.71, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-methoxycyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is sourced from PubChem (CID 171543000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).