N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide

C16H25N3O7S — CID 166629497

IUPACN-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide
SMILESCCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C16H25N3O7S/c1-2-7-25-16-12(17)14(21)13(20)11(26-16)8-19-15(22)9-3-5-10(6-4-9)27(18,23)24/h3-6,11-14,16,20-21H,2,7-8,17H2,1H3,(H,19,22)(H2,18,23,24)/t11-,12-,13-,14-,16-/m1/s1
InChIKeyRJRFTIAUJCQDFV-UTGUJQJDSA-N
MW403.46 g/mol
LogP-1.74
Rot. Bonds7

About N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide

N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 166629497) has the molecular formula C16H25N3O7S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide
PubChem CID166629497
Molecular FormulaC16H25N3O7S
Molecular Weight403.46 g/mol
Exact Mass403.14
IUPAC NameN-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide
SMILESCCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C16H25N3O7S/c1-2-7-25-16-12(17)14(21)13(20)11(26-16)8-19-15(22)9-3-5-10(6-4-9)27(18,23)24/h3-6,11-14,16,20-21H,2,7-8,17H2,1H3,(H,19,22)(H2,18,23,24)/t11-,12-,13-,14-,16-/m1/s1
InChIKeyRJRFTIAUJCQDFV-UTGUJQJDSA-N
XLogP-1.74
TPSA174.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide (CID 166629497) is N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide is CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is RJRFTIAUJCQDFV-UTGUJQJDSA-N. The full InChI is InChI=1S/C16H25N3O7S/c1-2-7-25-16-12(17)14(21)13(20)11(26-16)8-19-15(22)9-3-5-10(6-4-9)27(18,23)24/h3-6,11-14,16,20-21H,2,7-8,17H2,1H3,(H,19,22)(H2,18,23,24)/t11-,12-,13-,14-,16-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide?
N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 403.46 g/mol, XLogP of -1.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-propoxyoxan-2-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 166629497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).