N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

C30H29N5O3S — CID 162644148

IUPACN-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C30H29N5O3S/c1-38-25-13-8-12-23(20-25)28-29(35-30(34-28)22-10-4-2-5-11-22)24-16-19-32-27(21-24)31-17-9-18-33-39(36,37)26-14-6-3-7-15-26/h2-8,10-16,19-21,33H,9,17-18H2,1H3,(H,31,32)(H,34,35)
InChIKeyDQXAOWCDQSNHGQ-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.59
Rot. Bonds11

About N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 162644148) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
PubChem CID162644148
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC NameN-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C30H29N5O3S/c1-38-25-13-8-12-23(20-25)28-29(35-30(34-28)22-10-4-2-5-11-22)24-16-19-32-27(21-24)31-17-9-18-33-39(36,37)26-14-6-3-7-15-26/h2-8,10-16,19-21,33H,9,17-18H2,1H3,(H,31,32)(H,34,35)
InChIKeyDQXAOWCDQSNHGQ-UHFFFAOYSA-N
XLogP5.59
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 162644148) is N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is DQXAOWCDQSNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-38-25-13-8-12-23(20-25)28-29(35-30(34-28)22-10-4-2-5-11-22)24-16-19-32-27(21-24)31-17-9-18-33-39(36,37)26-14-6-3-7-15-26/h2-8,10-16,19-21,33H,9,17-18H2,1H3,(H,31,32)(H,34,35).
What are the key properties of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 539.66 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162644148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).