4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C18H21ClN2O4S — CID 54586573

IUPAC4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H21ClN2O4S/c1-13-5-8-15(25-13)12-21(17-4-2-3-11-20-18(17)22)26(23,24)16-9-6-14(19)7-10-16/h5-10,17H,2-4,11-12H2,1H3,(H,20,22)/t17-/m1/s1
InChIKeyLBTBBHWFAHNRIU-QGZVFWFLSA-N
MW396.90 g/mol
LogP3.10
Rot. Bonds5

About 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 54586573) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID54586573
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H21ClN2O4S/c1-13-5-8-15(25-13)12-21(17-4-2-3-11-20-18(17)22)26(23,24)16-9-6-14(19)7-10-16/h5-10,17H,2-4,11-12H2,1H3,(H,20,22)/t17-/m1/s1
InChIKeyLBTBBHWFAHNRIU-QGZVFWFLSA-N
XLogP3.10
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 54586573) is 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is LBTBBHWFAHNRIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-13-5-8-15(25-13)12-21(17-4-2-3-11-20-18(17)22)26(23,24)16-9-6-14(19)7-10-16/h5-10,17H,2-4,11-12H2,1H3,(H,20,22)/t17-/m1/s1.
What are the key properties of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54586573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).