N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide

C26H33Cl2N5O4S — CID 66784265

IUPACN-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNS(=O)(=O)c3c(Cl)cccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C26H33Cl2N5O4S/c1-37-14-6-13-33-23-11-3-2-10-22(23)31-26(33)18-7-5-12-32(17-18)24(34)15-19(29)16-30-38(35,36)25-20(27)8-4-9-21(25)28/h2-4,8-11,18-19,30H,5-7,12-17,29H2,1H3/t18-,19-/m1/s1
InChIKeyFOWUKZVOVMQTEX-RTBURBONSA-N
MW582.55 g/mol
LogP3.78
Rot. Bonds11

About N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide

N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide (PubChem CID 66784265) has the molecular formula C26H33Cl2N5O4S and a molecular weight of 582.55 g/mol. Its IUPAC name is N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
PubChem CID66784265
Molecular FormulaC26H33Cl2N5O4S
Molecular Weight582.55 g/mol
Exact Mass581.16
IUPAC NameN-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNS(=O)(=O)c3c(Cl)cccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C26H33Cl2N5O4S/c1-37-14-6-13-33-23-11-3-2-10-22(23)31-26(33)18-7-5-12-32(17-18)24(34)15-19(29)16-30-38(35,36)25-20(27)8-4-9-21(25)28/h2-4,8-11,18-19,30H,5-7,12-17,29H2,1H3/t18-,19-/m1/s1
InChIKeyFOWUKZVOVMQTEX-RTBURBONSA-N
XLogP3.78
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide with MolForge

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Related Compounds

N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide
CID 66786158
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea
CID 56933315
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
CID 66786325
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea
CID 66785238
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide
CID 66786264
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
CID 66786146
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 66785869
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate
CID 66786269
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide (CID 66784265) is N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNS(=O)(=O)c3c(Cl)cccc3Cl)C2)nc2ccccc21.
What is the InChIKey of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide?
The InChIKey is FOWUKZVOVMQTEX-RTBURBONSA-N. The full InChI is InChI=1S/C26H33Cl2N5O4S/c1-37-14-6-13-33-23-11-3-2-10-22(23)31-26(33)18-7-5-12-32(17-18)24(34)15-19(29)16-30-38(35,36)25-20(27)8-4-9-21(25)28/h2-4,8-11,18-19,30H,5-7,12-17,29H2,1H3/t18-,19-/m1/s1.
What are the key properties of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide?
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide has a molecular weight of 582.55 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 66784265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).