N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide

C22H26N2O4S — CID 59955288

IUPACN-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCCC[C@H](O)COc2cc[nH]c2)cc1)c1ccccc1
InChIInChI=1S/C22H26N2O4S/c25-20(17-28-21-14-15-23-16-21)7-5-4-6-18-10-12-19(13-11-18)24-29(26,27)22-8-2-1-3-9-22/h1-3,8-16,20,23-25H,4-7,17H2/t20-/m0/s1
InChIKeyLVZJTUZZQGXSEF-FQEVSTJZSA-N
MW414.53 g/mol
LogP3.97
Rot. Bonds11

About N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide

N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide (PubChem CID 59955288) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide
PubChem CID59955288
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCCC[C@H](O)COc2cc[nH]c2)cc1)c1ccccc1
InChIInChI=1S/C22H26N2O4S/c25-20(17-28-21-14-15-23-16-21)7-5-4-6-18-10-12-19(13-11-18)24-29(26,27)22-8-2-1-3-9-22/h1-3,8-16,20,23-25H,4-7,17H2/t20-/m0/s1
InChIKeyLVZJTUZZQGXSEF-FQEVSTJZSA-N
XLogP3.97
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
CID 159473669
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
4-(3-hydroxypropyl)-N-phenylbenzenesulfonamide
CID 39397991
4-(3-chloropropyl)-N-phenylbenzenesulfonamide
CID 28719709
4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
CID 84552359
N-[3-[(3S)-3-hydroxy-6-phenoxyhexyl]phenyl]benzenesulfonamide
CID 175149398
N-[4-(3-oxobutyl)phenyl]benzenesulfonamide
CID 67020204
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
CID 154725445
N-[3-[(3S)-3-hydroxy-5-phenoxypentyl]phenyl]benzenesulfonamide
CID 175359249
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide (CID 59955288) is N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCCC[C@H](O)COc2cc[nH]c2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide?
The InChIKey is LVZJTUZZQGXSEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-20(17-28-21-14-15-23-16-21)7-5-4-6-18-10-12-19(13-11-18)24-29(26,27)22-8-2-1-3-9-22/h1-3,8-16,20,23-25H,4-7,17H2/t20-/m0/s1.
What are the key properties of N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide?
N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59955288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).