4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide

C28H36N2O5S2 — CID 3192393

IUPAC4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C28H36N2O5S2/c1-28(2,3)24-12-10-23(11-13-24)21-30(22-25-9-8-20-35-25)37(33,34)27-16-14-26(15-17-27)36(31,32)29-18-6-4-5-7-19-29/h8-17,20H,4-7,18-19,21-22H2,1-3H3
InChIKeyWSEUCZLEKNNVGS-UHFFFAOYSA-N
MW544.74 g/mol
LogP5.53
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide

4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 3192393) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID3192393
Molecular FormulaC28H36N2O5S2
Molecular Weight544.74 g/mol
Exact Mass544.21
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C28H36N2O5S2/c1-28(2,3)24-12-10-23(11-13-24)21-30(22-25-9-8-20-35-25)37(33,34)27-16-14-26(15-17-27)36(31,32)29-18-6-4-5-7-19-29/h8-17,20H,4-7,18-19,21-22H2,1-3H3
InChIKeyWSEUCZLEKNNVGS-UHFFFAOYSA-N
XLogP5.53
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3192388
2-[furan-2-ylmethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-phenylacetamide
CID 3202218
N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1432416
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608
4-tert-butyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 5224121
1-(4-tert-butylphenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590714
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55874025
N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176690
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
4-(bromomethyl)-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 65480815

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 3192393) is 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide is CC(C)(C)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is WSEUCZLEKNNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S2/c1-28(2,3)24-12-10-23(11-13-24)21-30(22-25-9-8-20-35-25)37(33,34)27-16-14-26(15-17-27)36(31,32)29-18-6-4-5-7-19-29/h8-17,20H,4-7,18-19,21-22H2,1-3H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 544.74 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3192393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).