4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide

C27H35N3O4S4 — CID 132839162

IUPAC4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CSCc2cccc(CSC[C@H](C)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H35N3O4S4/c1-20-8-12-26(13-9-20)37(31,32)29-22(3)16-35-18-24-6-5-7-25(28-24)19-36-17-23(4)30-38(33,34)27-14-10-21(2)11-15-27/h5-15,22-23,29-30H,16-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyWQNHZADZVDCIOI-GOTSBHOMSA-N
MW593.86 g/mol
LogP4.90
Rot. Bonds14

About 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide (PubChem CID 132839162) has the molecular formula C27H35N3O4S4 and a molecular weight of 593.86 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide
PubChem CID132839162
Molecular FormulaC27H35N3O4S4
Molecular Weight593.86 g/mol
Exact Mass593.15
IUPAC Name4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CSCc2cccc(CSC[C@H](C)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H35N3O4S4/c1-20-8-12-26(13-9-20)37(31,32)29-22(3)16-35-18-24-6-5-7-25(28-24)19-36-17-23(4)30-38(33,34)27-14-10-21(2)11-15-27/h5-15,22-23,29-30H,16-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyWQNHZADZVDCIOI-GOTSBHOMSA-N
XLogP4.90
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.86
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
4-methyl-N-(1-quinolin-2-ylpropan-2-yl)benzenesulfonamide
CID 129271456
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
4-methyl-N-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]benzenesulfonamide
CID 101389487
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982
4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 114279792
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 102085271
N-(1-ethylsulfanylpropan-2-yl)naphthalene-1-sulfonamide
CID 115684220

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide (CID 132839162) is 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)CSCc2cccc(CSC[C@H](C)NS(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide?
The InChIKey is WQNHZADZVDCIOI-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H35N3O4S4/c1-20-8-12-26(13-9-20)37(31,32)29-22(3)16-35-18-24-6-5-7-25(28-24)19-36-17-23(4)30-38(33,34)27-14-10-21(2)11-15-27/h5-15,22-23,29-30H,16-19H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide has a molecular weight of 593.86 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 132839162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).