4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H30N2O6S2 — CID 3192388

IUPAC4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)cc1)N1CCCCCC1
InChIInChI=1S/C22H30N2O6S2/c25-31(26,23-13-3-1-2-4-14-23)21-9-11-22(12-10-21)32(27,28)24(17-19-7-5-15-29-19)18-20-8-6-16-30-20/h5,7,9-12,15,20H,1-4,6,8,13-14,16-18H2
InChIKeyXPGRYRFGDFNVCM-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.21
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3192388) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3192388
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)cc1)N1CCCCCC1
InChIInChI=1S/C22H30N2O6S2/c25-31(26,23-13-3-1-2-4-14-23)21-9-11-22(12-10-21)32(27,28)24(17-19-7-5-15-29-19)18-20-8-6-16-30-20/h5,7,9-12,15,20H,1-4,6,8,13-14,16-18H2
InChIKeyXPGRYRFGDFNVCM-UHFFFAOYSA-N
XLogP3.21
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 5224121
1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 25410526
N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42664623
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3192393
3-cyclopentylidene-N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]indole-5-sulfonamide
CID 94069364
N-(furan-2-ylmethyl)-1,2,5-trimethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 50792013
2-[furan-2-ylmethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-phenylacetamide
CID 3202218
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]cyclohexanecarboxamide
CID 772636
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 772640
5-bromo-N-(furan-2-ylmethyl)-2-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 6618527

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3192388) is 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)cc1)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is XPGRYRFGDFNVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c25-31(26,23-13-3-1-2-4-14-23)21-9-11-22(12-10-21)32(27,28)24(17-19-7-5-15-29-19)18-20-8-6-16-30-20/h5,7,9-12,15,20H,1-4,6,8,13-14,16-18H2.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 482.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3192388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).