N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide

C21H26N2O2S2 — CID 135064875

IUPACN-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCCCC#N)CCSc2ccccc2)cc1
InChIInChI=1S/C21H26N2O2S2/c1-18-11-13-21(14-12-18)27(24,25)23-19(8-4-3-7-16-22)15-17-26-20-9-5-2-6-10-20/h2,5-6,9-14,19,23H,3-4,7-8,15,17H2,1H3/t19-/m1/s1
InChIKeyCIEZSRHFUCEKIS-LJQANCHMSA-N
MW402.59 g/mol
LogP4.91
Rot. Bonds11

About N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide

N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 135064875) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide
PubChem CID135064875
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC NameN-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCCCC#N)CCSc2ccccc2)cc1
InChIInChI=1S/C21H26N2O2S2/c1-18-11-13-21(14-12-18)27(24,25)23-19(8-4-3-7-16-22)15-17-26-20-9-5-2-6-10-20/h2,5-6,9-14,19,23H,3-4,7-8,15,17H2,1H3/t19-/m1/s1
InChIKeyCIEZSRHFUCEKIS-LJQANCHMSA-N
XLogP4.91
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
N-nonan-4-ylbenzenesulfonamide
CID 174769116
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile
CID 88614840
N-[1-(N-ethylanilino)decan-2-yl]-4-methylbenzenesulfonamide
CID 11750792
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
4-methyl-N-[(3R,4S)-2-methyl-4-phenylsulfanylpentan-3-yl]benzenesulfonamide
CID 134832138
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide (CID 135064875) is N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CCCCC#N)CCSc2ccccc2)cc1.
What is the InChIKey of N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is CIEZSRHFUCEKIS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-18-11-13-21(14-12-18)27(24,25)23-19(8-4-3-7-16-22)15-17-26-20-9-5-2-6-10-20/h2,5-6,9-14,19,23H,3-4,7-8,15,17H2,1H3/t19-/m1/s1.
What are the key properties of N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide?
N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 402.59 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135064875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).