N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide

C26H33N3O4S3 — CID 68950762

IUPACN-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C26H33N3O4S3/c1-20(16-21-8-3-2-4-9-21)27-18-22-10-5-6-13-26(22)29-35(30,31)24-12-7-11-23(17-24)28-36(32,33)25-14-15-34-19-25/h5-7,10-15,17,19-21,27-29H,2-4,8-9,16,18H2,1H3/t20-/m0/s1
InChIKeyXOBQVRYGQLXLHM-FQEVSTJZSA-N
MW547.77 g/mol
LogP5.80
Rot. Bonds11

About N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide

N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide (PubChem CID 68950762) has the molecular formula C26H33N3O4S3 and a molecular weight of 547.77 g/mol. Its IUPAC name is N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide
PubChem CID68950762
Molecular FormulaC26H33N3O4S3
Molecular Weight547.77 g/mol
Exact Mass547.16
IUPAC NameN-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C26H33N3O4S3/c1-20(16-21-8-3-2-4-9-21)27-18-22-10-5-6-13-26(22)29-35(30,31)24-12-7-11-23(17-24)28-36(32,33)25-14-15-34-19-25/h5-7,10-15,17,19-21,27-29H,2-4,8-9,16,18H2,1H3/t20-/m0/s1
InChIKeyXOBQVRYGQLXLHM-FQEVSTJZSA-N
XLogP5.80
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide?
The IUPAC name of N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide (CID 68950762) is N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide is C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccsc2)c1.
What is the InChIKey of N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide?
The InChIKey is XOBQVRYGQLXLHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O4S3/c1-20(16-21-8-3-2-4-9-21)27-18-22-10-5-6-13-26(22)29-35(30,31)24-12-7-11-23(17-24)28-36(32,33)25-14-15-34-19-25/h5-7,10-15,17,19-21,27-29H,2-4,8-9,16,18H2,1H3/t20-/m0/s1.
What are the key properties of N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide?
N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 547.77 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 68950762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).