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

C29H31N3O5S3 — CID 6689477

IUPACN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
SMILESCc1nnc(SC[C@@H]2O[C@H](c3ccc(CNS(=O)(=O)c4ccccc4)cc3)OC(c3ccc(CO)cc3)[C@@H]2C)s1
InChIInChI=1S/C29H31N3O5S3/c1-19-26(18-38-29-32-31-20(2)39-29)36-28(37-27(19)23-12-10-22(17-33)11-13-23)24-14-8-21(9-15-24)16-30-40(34,35)25-6-4-3-5-7-25/h3-15,19,26-28,30,33H,16-18H2,1-2H3/t19-,26+,27?,28+/m1/s1
InChIKeyMQEUYVMPNKTZML-VMLNKLAZSA-N
MW597.78 g/mol
LogP5.40
Rot. Bonds10

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

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6689477) has the molecular formula C29H31N3O5S3 and a molecular weight of 597.78 g/mol. Its IUPAC name is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
PubChem CID6689477
Molecular FormulaC29H31N3O5S3
Molecular Weight597.78 g/mol
Exact Mass597.14
IUPAC NameN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
SMILESCc1nnc(SC[C@@H]2O[C@H](c3ccc(CNS(=O)(=O)c4ccccc4)cc3)OC(c3ccc(CO)cc3)[C@@H]2C)s1
InChIInChI=1S/C29H31N3O5S3/c1-19-26(18-38-29-32-31-20(2)39-29)36-28(37-27(19)23-12-10-22(17-33)11-13-23)24-14-8-21(9-15-24)16-30-40(34,35)25-6-4-3-5-7-25/h3-15,19,26-28,30,33H,16-18H2,1-2H3/t19-,26+,27?,28+/m1/s1
InChIKeyMQEUYVMPNKTZML-VMLNKLAZSA-N
XLogP5.40
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6688328
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6700623
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6695129
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680240
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704426
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6683728
2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680303
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3601863
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
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
[(2S)-1-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6683732
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5150636

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6689477) is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is Cc1nnc(SC[C@@H]2O[C@H](c3ccc(CNS(=O)(=O)c4ccccc4)cc3)OC(c3ccc(CO)cc3)[C@@H]2C)s1.
What is the InChIKey of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The InChIKey is MQEUYVMPNKTZML-VMLNKLAZSA-N. The full InChI is InChI=1S/C29H31N3O5S3/c1-19-26(18-38-29-32-31-20(2)39-29)36-28(37-27(19)23-12-10-22(17-33)11-13-23)24-14-8-21(9-15-24)16-30-40(34,35)25-6-4-3-5-7-25/h3-15,19,26-28,30,33H,16-18H2,1-2H3/t19-,26+,27?,28+/m1/s1.
What are the key properties of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 597.78 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6689477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).