N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide

C24H30N2O2S2 — CID 11978721

IUPACN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C24H30N2O2S2/c1-18(15-19-9-3-2-4-10-19)25-17-21-12-5-7-13-22(21)26-30(27,28)24-16-20-11-6-8-14-23(20)29-24/h5-8,11-14,16,18-19,25-26H,2-4,9-10,15,17H2,1H3/t18-/m0/s1
InChIKeyUBWHXRCFLZJIOO-SFHVURJKSA-N
MW442.65 g/mol
LogP6.15
Rot. Bonds8

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

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 11978721) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID11978721
Molecular FormulaC24H30N2O2S2
Molecular Weight442.65 g/mol
Exact Mass442.17
IUPAC NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C24H30N2O2S2/c1-18(15-19-9-3-2-4-10-19)25-17-21-12-5-7-13-22(21)26-30(27,28)24-16-20-11-6-8-14-23(20)29-24/h5-8,11-14,16,18-19,25-26H,2-4,9-10,15,17H2,1H3/t18-/m0/s1
InChIKeyUBWHXRCFLZJIOO-SFHVURJKSA-N
XLogP6.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide (CID 11978721) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide is C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is UBWHXRCFLZJIOO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-18(15-19-9-3-2-4-10-19)25-17-21-12-5-7-13-22(21)26-30(27,28)24-16-20-11-6-8-14-23(20)29-24/h5-8,11-14,16,18-19,25-26H,2-4,9-10,15,17H2,1H3/t18-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide?
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 442.65 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11978721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).