N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide

C27H34N2O4S2 — CID 156703375

IUPACN-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide
SMILESCOc1cccc(C2(O)CCC(N(Cc3ccccc3)S(=O)(=O)c3cccs3)CC2CN(C)C)c1
InChIInChI=1S/C27H34N2O4S2/c1-28(2)20-23-17-24(14-15-27(23,30)22-11-7-12-25(18-22)33-3)29(19-21-9-5-4-6-10-21)35(31,32)26-13-8-16-34-26/h4-13,16,18,23-24,30H,14-15,17,19-20H2,1-3H3
InChIKeyJXBUYSQZQMYVKV-UHFFFAOYSA-N
MW514.71 g/mol
LogP4.57
Rot. Bonds9

About N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide

N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide (PubChem CID 156703375) has the molecular formula C27H34N2O4S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide
PubChem CID156703375
Molecular FormulaC27H34N2O4S2
Molecular Weight514.71 g/mol
Exact Mass514.20
IUPAC NameN-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide
SMILESCOc1cccc(C2(O)CCC(N(Cc3ccccc3)S(=O)(=O)c3cccs3)CC2CN(C)C)c1
InChIInChI=1S/C27H34N2O4S2/c1-28(2)20-23-17-24(14-15-27(23,30)22-11-7-12-25(18-22)33-3)29(19-21-9-5-4-6-10-21)35(31,32)26-13-8-16-34-26/h4-13,16,18,23-24,30H,14-15,17,19-20H2,1-3H3
InChIKeyJXBUYSQZQMYVKV-UHFFFAOYSA-N
XLogP4.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide?
The IUPAC name of N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide (CID 156703375) is N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide is COc1cccc(C2(O)CCC(N(Cc3ccccc3)S(=O)(=O)c3cccs3)CC2CN(C)C)c1.
What is the InChIKey of N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide?
The InChIKey is JXBUYSQZQMYVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S2/c1-28(2)20-23-17-24(14-15-27(23,30)22-11-7-12-25(18-22)33-3)29(19-21-9-5-4-6-10-21)35(31,32)26-13-8-16-34-26/h4-13,16,18,23-24,30H,14-15,17,19-20H2,1-3H3.
What are the key properties of N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide?
N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide has a molecular weight of 514.71 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide is sourced from PubChem (CID 156703375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).