N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

C34H35N5O5S2 — CID 6688971

IUPACN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)O[C@H]1CSc1nnnn1C
InChIInChI=1S/C34H35N5O5S2/c1-23-31(22-45-34-36-37-38-39(34)2)43-33(44-32(23)26-16-14-24(21-40)15-17-26)29-11-7-10-28(19-29)27-9-6-8-25(18-27)20-35-46(41,42)30-12-4-3-5-13-30/h3-19,23,31-33,35,40H,20-22H2,1-2H3/t23-,31+,32?,33+/m1/s1
InChIKeyXMKLAEDFHHKDCO-HNRIXHOCSA-N
MW657.82 g/mol
LogP5.43
Rot. Bonds11

About N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6688971) has the molecular formula C34H35N5O5S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID6688971
Molecular FormulaC34H35N5O5S2
Molecular Weight657.82 g/mol
Exact Mass657.21
IUPAC NameN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)O[C@H]1CSc1nnnn1C
InChIInChI=1S/C34H35N5O5S2/c1-23-31(22-45-34-36-37-38-39(34)2)43-33(44-32(23)26-16-14-24(21-40)15-17-26)29-11-7-10-28(19-29)27-9-6-8-25(18-27)20-35-46(41,42)30-12-4-3-5-13-30/h3-19,23,31-33,35,40H,20-22H2,1-2H3/t23-,31+,32?,33+/m1/s1
InChIKeyXMKLAEDFHHKDCO-HNRIXHOCSA-N
XLogP5.43
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

(2R)-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688976
2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6688968
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6682609
N-[[3-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3592187
1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4154691
prop-2-enyl N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6688967
[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6688970
1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 5100937
2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6688934
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6681965
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 4277562
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6689086

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6688971) is N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)O[C@H]1CSc1nnnn1C.
What is the InChIKey of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is XMKLAEDFHHKDCO-HNRIXHOCSA-N. The full InChI is InChI=1S/C34H35N5O5S2/c1-23-31(22-45-34-36-37-38-39(34)2)43-33(44-32(23)26-16-14-24(21-40)15-17-26)29-11-7-10-28(19-29)27-9-6-8-25(18-27)20-35-46(41,42)30-12-4-3-5-13-30/h3-19,23,31-33,35,40H,20-22H2,1-2H3/t23-,31+,32?,33+/m1/s1.
What are the key properties of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 657.82 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6688971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).