N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

C26H31N5O3S — CID 91754453

IUPACN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CCC3)CO4)C2)c1
InChIInChI=1S/C26H31N5O3S/c1-29-16-26(27-18-29)35(32,33)28-20-14-31(15-20)21-8-9-25-23(13-21)22(12-19-6-3-2-4-7-19)24(17-34-25)30-10-5-11-30/h2-4,6-9,13,16,18,20,22,24,28H,5,10-12,14-15,17H2,1H3
InChIKeyLMBGMNQXZDWDDD-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.38
Rot. Bonds7

About N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 91754453) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID91754453
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CCC3)CO4)C2)c1
InChIInChI=1S/C26H31N5O3S/c1-29-16-26(27-18-29)35(32,33)28-20-14-31(15-20)21-8-9-25-23(13-21)22(12-19-6-3-2-4-7-19)24(17-34-25)30-10-5-11-30/h2-4,6-9,13,16,18,20,22,24,28H,5,10-12,14-15,17H2,1H3
InChIKeyLMBGMNQXZDWDDD-UHFFFAOYSA-N
XLogP2.38
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (CID 91754453) is N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CCC3)CO4)C2)c1.
What is the InChIKey of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is LMBGMNQXZDWDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-29-16-26(27-18-29)35(32,33)28-20-14-31(15-20)21-8-9-25-23(13-21)22(12-19-6-3-2-4-7-19)24(17-34-25)30-10-5-11-30/h2-4,6-9,13,16,18,20,22,24,28H,5,10-12,14-15,17H2,1H3.
What are the key properties of N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 493.63 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 91754453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).