N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C27H31F3N2O2S2 — CID 11978964

IUPACN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C27H31F3N2O2S2/c1-19(16-20-8-3-2-4-9-20)31-18-22-10-5-6-13-24(22)32-36(33,34)26-15-14-25(35-26)21-11-7-12-23(17-21)27(28,29)30/h5-7,10-15,17,19-20,31-32H,2-4,8-9,16,18H2,1H3/t19-/m0/s1
InChIKeyXBVYSPUHUIVBOD-IBGZPJMESA-N
MW536.69 g/mol
LogP7.68
Rot. Bonds9

About N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 11978964) has the molecular formula C27H31F3N2O2S2 and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID11978964
Molecular FormulaC27H31F3N2O2S2
Molecular Weight536.69 g/mol
Exact Mass536.18
IUPAC NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C27H31F3N2O2S2/c1-19(16-20-8-3-2-4-9-20)31-18-22-10-5-6-13-24(22)32-36(33,34)26-15-14-25(35-26)21-11-7-12-23(17-21)27(28,29)30/h5-7,10-15,17,19-20,31-32H,2-4,8-9,16,18H2,1H3/t19-/m0/s1
InChIKeyXBVYSPUHUIVBOD-IBGZPJMESA-N
XLogP7.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 57.68
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]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 11978964) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is XBVYSPUHUIVBOD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31F3N2O2S2/c1-19(16-20-8-3-2-4-9-20)31-18-22-10-5-6-13-24(22)32-36(33,34)26-15-14-25(35-26)21-11-7-12-23(17-21)27(28,29)30/h5-7,10-15,17,19-20,31-32H,2-4,8-9,16,18H2,1H3/t19-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 536.69 g/mol, XLogP of 7.68, 9 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]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11978964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).