N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C18H18N4O4S — CID 47075495

IUPACN-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCc1ccnc(-n2ccnc2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18N4O4S/c23-27(24,15-2-3-16-17(11-15)26-9-1-8-25-16)21-12-14-4-5-20-18(10-14)22-7-6-19-13-22/h2-7,10-11,13,21H,1,8-9,12H2
InChIKeyRRNQQVUVBDPCSC-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.91
Rot. Bonds5

About N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 47075495) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID47075495
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCc1ccnc(-n2ccnc2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18N4O4S/c23-27(24,15-2-3-16-17(11-15)26-9-1-8-25-16)21-12-14-4-5-20-18(10-14)22-7-6-19-13-22/h2-7,10-11,13,21H,1,8-9,12H2
InChIKeyRRNQQVUVBDPCSC-UHFFFAOYSA-N
XLogP1.91
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[(2-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30380953
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55619928
N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]benzamide
CID 55677946
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35390284
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91647413
N-[(6-methoxynaphthalen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 46696307
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 49460202
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31113519
N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 123164663
N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methylpyrazolidine-4-sulfonamide
CID 134068444
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 47075495) is N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NCc1ccnc(-n2ccnc2)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is RRNQQVUVBDPCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-27(24,15-2-3-16-17(11-15)26-9-1-8-25-16)21-12-14-4-5-20-18(10-14)22-7-6-19-13-22/h2-7,10-11,13,21H,1,8-9,12H2.
What are the key properties of N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 386.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 47075495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).