N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide

C21H27N3O5S — CID 54643969

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cccnc3)[C@@H](CO)O2)cc1
InChIInChI=1S/C21H27N3O5S/c1-15-4-7-18(8-5-15)30(27,28)23-12-10-17-6-9-19(20(14-25)29-17)24-21(26)16-3-2-11-22-13-16/h2-5,7-8,11,13,17,19-20,23,25H,6,9-10,12,14H2,1H3,(H,24,26)/t17-,19+,20+/m0/s1
InChIKeyMMLQXIDLCPRRRW-DFQSSKMNSA-N
MW433.53 g/mol
LogP1.40
Rot. Bonds8

About N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54643969) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
PubChem CID54643969
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cccnc3)[C@@H](CO)O2)cc1
InChIInChI=1S/C21H27N3O5S/c1-15-4-7-18(8-5-15)30(27,28)23-12-10-17-6-9-19(20(14-25)29-17)24-21(26)16-3-2-11-22-13-16/h2-5,7-8,11,13,17,19-20,23,25H,6,9-10,12,14H2,1H3,(H,24,26)/t17-,19+,20+/m0/s1
InChIKeyMMLQXIDLCPRRRW-DFQSSKMNSA-N
XLogP1.40
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54643974
N-[(2R,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54644034
1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643267
1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643264
N-[(2S,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54640975
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54643537
N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54638908
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54638907
N-[(2S,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54643298
N-[(2R,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54643954
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54642006
N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54644456

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide (CID 54643969) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide is Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cccnc3)[C@@H](CO)O2)cc1.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is MMLQXIDLCPRRRW-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-4-7-18(8-5-15)30(27,28)23-12-10-17-6-9-19(20(14-25)29-17)24-21(26)16-3-2-11-22-13-16/h2-5,7-8,11,13,17,19-20,23,25H,6,9-10,12,14H2,1H3,(H,24,26)/t17-,19+,20+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54643969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).