N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide

C22H30N2O3S — CID 1077008

IUPACN-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@@H](O)CN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18-8-10-20(11-9-18)24(28(26,27)22-6-4-3-5-7-22)17-21(25)16-23-14-12-19(2)13-15-23/h3-11,19,21,25H,12-17H2,1-2H3/t21-/m0/s1
InChIKeyVMXFBFCOTLUTJQ-NRFANRHFSA-N
MW402.56 g/mol
LogP3.28
Rot. Bonds7

About N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1077008) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1077008
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@@H](O)CN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18-8-10-20(11-9-18)24(28(26,27)22-6-4-3-5-7-22)17-21(25)16-23-14-12-19(2)13-15-23/h3-11,19,21,25H,12-17H2,1-2H3/t21-/m0/s1
InChIKeyVMXFBFCOTLUTJQ-NRFANRHFSA-N
XLogP3.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1077012
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3151264
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1077010
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1320921
N-(4-methylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000741
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid
CID 45283692
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-[4-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 71945543
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide (CID 1077008) is N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C[C@@H](O)CN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is VMXFBFCOTLUTJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-18-8-10-20(11-9-18)24(28(26,27)22-6-4-3-5-7-22)17-21(25)16-23-14-12-19(2)13-15-23/h3-11,19,21,25H,12-17H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1077008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).