5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide

C18H24N2O7S — CID 54562643

IUPAC5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO)cccc12
InChIInChI=1S/C18H24N2O7S/c1-20(2)14-7-3-6-12-11(14)5-4-8-16(12)28(26,27)19-13(9-21)17(24)18(25)15(23)10-22/h3-8,13,15,18-19,21-23,25H,9-10H2,1-2H3/t13-,15+,18+/m0/s1
InChIKeyZRPYXKNVIZVTRL-JCKWVBRZSA-N
MW412.46 g/mol
LogP-1.17
Rot. Bonds9

About 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide (PubChem CID 54562643) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
PubChem CID54562643
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO)cccc12
InChIInChI=1S/C18H24N2O7S/c1-20(2)14-7-3-6-12-11(14)5-4-8-16(12)28(26,27)19-13(9-21)17(24)18(25)15(23)10-22/h3-8,13,15,18-19,21-23,25H,9-10H2,1-2H3/t13-,15+,18+/m0/s1
InChIKeyZRPYXKNVIZVTRL-JCKWVBRZSA-N
XLogP-1.17
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide (CID 54562643) is 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO)cccc12.
What is the InChIKey of 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide?
The InChIKey is ZRPYXKNVIZVTRL-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-20(2)14-7-3-6-12-11(14)5-4-8-16(12)28(26,27)19-13(9-21)17(24)18(25)15(23)10-22/h3-8,13,15,18-19,21-23,25H,9-10H2,1-2H3/t13-,15+,18+/m0/s1.
What are the key properties of 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide has a molecular weight of 412.46 g/mol, XLogP of -1.17, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 54562643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).