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

C29H37N3O3S2 — CID 173124120

IUPACN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide
SMILESCON=C(C)c1cccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)s2)c1
InChIInChI=1S/C29H37N3O3S2/c1-21(18-23-10-5-4-6-11-23)30-20-26-12-7-8-15-27(26)32-37(33,34)29-17-16-28(36-29)25-14-9-13-24(19-25)22(2)31-35-3/h7-9,12-17,19,21,23,30,32H,4-6,10-11,18,20H2,1-3H3/t21-/m0/s1
InChIKeyIIQZMVHUSOOXMV-NRFANRHFSA-N
MW539.77 g/mol
LogP7.03
Rot. Bonds11

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

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide (PubChem CID 173124120) has the molecular formula C29H37N3O3S2 and a molecular weight of 539.77 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide
PubChem CID173124120
Molecular FormulaC29H37N3O3S2
Molecular Weight539.77 g/mol
Exact Mass539.23
IUPAC NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide
SMILESCON=C(C)c1cccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)s2)c1
InChIInChI=1S/C29H37N3O3S2/c1-21(18-23-10-5-4-6-11-23)30-20-26-12-7-8-15-27(26)32-37(33,34)29-17-16-28(36-29)25-14-9-13-24(19-25)22(2)31-35-3/h7-9,12-17,19,21,23,30,32H,4-6,10-11,18,20H2,1-3H3/t21-/m0/s1
InChIKeyIIQZMVHUSOOXMV-NRFANRHFSA-N
XLogP7.03
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide (CID 173124120) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide is CON=C(C)c1cccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)s2)c1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is IIQZMVHUSOOXMV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37N3O3S2/c1-21(18-23-10-5-4-6-11-23)30-20-26-12-7-8-15-27(26)32-37(33,34)29-17-16-28(36-29)25-14-9-13-24(19-25)22(2)31-35-3/h7-9,12-17,19,21,23,30,32H,4-6,10-11,18,20H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide?
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 539.77 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 173124120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).