N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide

C41H56N6O4S4 — CID 159574203

IUPACN-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc(NCC2CCCCC2)c(N)c1)S(=O)(=O)c1cccs1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C23H31N3O2S2.C18H25N3O2S2/c1-23(2,3)22-24-19-15-18(25(4)30(27,28)21-11-8-14-29-21)12-13-20(19)26(22)16-17-9-6-5-7-10-17;1-21(25(22,23)18-8-5-11-24-18)15-9-10-17(16(19)12-15)20-13-14-6-3-2-4-7-14/h8,11-15,17H,5-7,9-10,16H2,1-4H3;5,8-12,14,20H,2-4,6-7,13,19H2,1H3
InChIKeyMIEQVOOGAHJHIR-UHFFFAOYSA-N
MW825.21 g/mol
LogP9.95
Rot. Bonds11

About N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide

N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 159574203) has the molecular formula C41H56N6O4S4 and a molecular weight of 825.21 g/mol. Its IUPAC name is N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
PubChem CID159574203
Molecular FormulaC41H56N6O4S4
Molecular Weight825.21 g/mol
Exact Mass824.32
IUPAC NameN-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc(NCC2CCCCC2)c(N)c1)S(=O)(=O)c1cccs1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C23H31N3O2S2.C18H25N3O2S2/c1-23(2,3)22-24-19-15-18(25(4)30(27,28)21-11-8-14-29-21)12-13-20(19)26(22)16-17-9-6-5-7-10-17;1-21(25(22,23)18-8-5-11-24-18)15-9-10-17(16(19)12-15)20-13-14-6-3-2-4-7-14/h8,11-15,17H,5-7,9-10,16H2,1-4H3;5,8-12,14,20H,2-4,6-7,13,19H2,1H3
InChIKeyMIEQVOOGAHJHIR-UHFFFAOYSA-N
XLogP9.95
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.21
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 159700775
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 11465273
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 11178925
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-bromo-N-[4-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 160927804
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 158973153
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 11168165
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 159730971

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide (CID 159574203) is N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide is CN(c1ccc(NCC2CCCCC2)c(N)c1)S(=O)(=O)c1cccs1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is MIEQVOOGAHJHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S2.C18H25N3O2S2/c1-23(2,3)22-24-19-15-18(25(4)30(27,28)21-11-8-14-29-21)12-13-20(19)26(22)16-17-9-6-5-7-10-17;1-21(25(22,23)18-8-5-11-24-18)15-9-10-17(16(19)12-15)20-13-14-6-3-2-4-7-14/h8,11-15,17H,5-7,9-10,16H2,1-4H3;5,8-12,14,20H,2-4,6-7,13,19H2,1H3.
What are the key properties of N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 825.21 g/mol, XLogP of 9.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 159574203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).