N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C18H29N3O4S — CID 75367115

IUPACN-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NC3CCN(C)CC3)[C@@H]2O)cc1
InChIInChI=1S/C18H29N3O4S/c1-13-3-5-15(6-4-13)26(23,24)19-11-17-18(22)16(12-25-17)20-14-7-9-21(2)10-8-14/h3-6,14,16-20,22H,7-12H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyLTJSDSPDILAKBO-KURKYZTESA-N
MW383.51 g/mol
LogP0.09
Rot. Bonds6

About N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 75367115) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID75367115
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC NameN-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NC3CCN(C)CC3)[C@@H]2O)cc1
InChIInChI=1S/C18H29N3O4S/c1-13-3-5-15(6-4-13)26(23,24)19-11-17-18(22)16(12-25-17)20-14-7-9-21(2)10-8-14/h3-6,14,16-20,22H,7-12H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyLTJSDSPDILAKBO-KURKYZTESA-N
XLogP0.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 75367115) is N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NC3CCN(C)CC3)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is LTJSDSPDILAKBO-KURKYZTESA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-13-3-5-15(6-4-13)26(23,24)19-11-17-18(22)16(12-25-17)20-14-7-9-21(2)10-8-14/h3-6,14,16-20,22H,7-12H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 75367115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).