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

C26H33F3N4O2S2 — CID 11978967

IUPACN-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C26H33F3N4O2S2/c1-18(15-19-9-5-3-4-6-10-19)30-17-20-11-7-8-12-21(20)32-37(34,35)25-14-13-23(36-25)22-16-24(26(27,28)29)31-33(22)2/h7-8,11-14,16,18-19,30,32H,3-6,9-10,15,17H2,1-2H3/t18-/m0/s1
InChIKeySLKWPZACYVDCNC-SFHVURJKSA-N
MW554.70 g/mol
LogP6.81
Rot. Bonds9

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

N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide (PubChem CID 11978967) has the molecular formula C26H33F3N4O2S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide
PubChem CID11978967
Molecular FormulaC26H33F3N4O2S2
Molecular Weight554.70 g/mol
Exact Mass554.20
IUPAC NameN-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C26H33F3N4O2S2/c1-18(15-19-9-5-3-4-6-10-19)30-17-20-11-7-8-12-21(20)32-37(34,35)25-14-13-23(36-25)22-16-24(26(27,28)29)31-33(22)2/h7-8,11-14,16,18-19,30,32H,3-6,9-10,15,17H2,1-2H3/t18-/m0/s1
InChIKeySLKWPZACYVDCNC-SFHVURJKSA-N
XLogP6.81
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 11978964
N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide
CID 11977594
N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
CID 11978271
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-5-(furan-3-yl)thiophene-2-sulfonamide
CID 68948843
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide
CID 68947422
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide
CID 68950184
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 11978721
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide
CID 173124120
5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 68948851
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 23548851
N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride
CID 68951953

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide (CID 11978967) is N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide is C[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is SLKWPZACYVDCNC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33F3N4O2S2/c1-18(15-19-9-5-3-4-6-10-19)30-17-20-11-7-8-12-21(20)32-37(34,35)25-14-13-23(36-25)22-16-24(26(27,28)29)31-33(22)2/h7-8,11-14,16,18-19,30,32H,3-6,9-10,15,17H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide?
N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 554.70 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11978967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).