N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide

C21H32N2O5S — CID 53382752

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1
InChIInChI=1S/C21H32N2O5S/c1-15-6-2-5-9-20(15)29(26,27)22-13-12-17-10-11-18(19(14-24)28-17)23-21(25)16-7-3-4-8-16/h2,5-6,9,16-19,22,24H,3-4,7-8,10-14H2,1H3,(H,23,25)/t17-,18+,19+/m0/s1
InChIKeyFQFSUTZCQKSRBP-IPMKNSEASA-N
MW424.56 g/mol
LogP1.88
Rot. Bonds8

About N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide (PubChem CID 53382752) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide
PubChem CID53382752
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1
InChIInChI=1S/C21H32N2O5S/c1-15-6-2-5-9-20(15)29(26,27)22-13-12-17-10-11-18(19(14-24)28-17)23-21(25)16-7-3-4-8-16/h2,5-6,9,16-19,22,24H,3-4,7-8,10-14H2,1H3,(H,23,25)/t17-,18+,19+/m0/s1
InChIKeyFQFSUTZCQKSRBP-IPMKNSEASA-N
XLogP1.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide (CID 53382752) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide is Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide?
The InChIKey is FQFSUTZCQKSRBP-IPMKNSEASA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-15-6-2-5-9-20(15)29(26,27)22-13-12-17-10-11-18(19(14-24)28-17)23-21(25)16-7-3-4-8-16/h2,5-6,9,16-19,22,24H,3-4,7-8,10-14H2,1H3,(H,23,25)/t17-,18+,19+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide has a molecular weight of 424.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide is sourced from PubChem (CID 53382752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).