(2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine

C26H35NO5S — CID 102178793

IUPAC(2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NC1CCCCC1
InChIInChI=1S/C26H35NO5S/c1-19-13-15-22(16-14-19)33(28,29)25-23(18-31-17-20-9-5-3-6-10-20)32-26(30-2)24(25)27-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23-27H,4,7-8,11-12,17-18H2,1-2H3/t23-,24+,25-,26+/m1/s1
InChIKeyWMDHFFZXHPNVAX-ZJSPYRCASA-N
MW473.64 g/mol
LogP4.02
Rot. Bonds9

About (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine

(2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine (PubChem CID 102178793) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
PubChem CID102178793
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name(2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NC1CCCCC1
InChIInChI=1S/C26H35NO5S/c1-19-13-15-22(16-14-19)33(28,29)25-23(18-31-17-20-9-5-3-6-10-20)32-26(30-2)24(25)27-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23-27H,4,7-8,11-12,17-18H2,1-2H3/t23-,24+,25-,26+/m1/s1
InChIKeyWMDHFFZXHPNVAX-ZJSPYRCASA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
The IUPAC name of (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine (CID 102178793) is (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine.
What is the SMILES notation for (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
The canonical SMILES for (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1NC1CCCCC1.
What is the InChIKey of (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
The InChIKey is WMDHFFZXHPNVAX-ZJSPYRCASA-N. The full InChI is InChI=1S/C26H35NO5S/c1-19-13-15-22(16-14-19)33(28,29)25-23(18-31-17-20-9-5-3-6-10-20)32-26(30-2)24(25)27-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23-27H,4,7-8,11-12,17-18H2,1-2H3/t23-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine?
(2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine has a molecular weight of 473.64 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-N-cyclohexyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine is sourced from PubChem (CID 102178793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).