4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide

C21H21ClN4O3S — CID 54581714

IUPAC4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc2nccnc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3S/c22-16-5-7-17(8-6-16)30(28,29)26(20-3-1-2-10-25-21(20)27)14-15-4-9-18-19(13-15)24-12-11-23-18/h4-9,11-13,20H,1-3,10,14H2,(H,25,27)/t20-/m1/s1
InChIKeyPZUMZACXEGVYKN-HXUWFJFHSA-N
MW444.94 g/mol
LogP3.14
Rot. Bonds5

About 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide

4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide (PubChem CID 54581714) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
PubChem CID54581714
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc2nccnc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3S/c22-16-5-7-17(8-6-16)30(28,29)26(20-3-1-2-10-25-21(20)27)14-15-4-9-18-19(13-15)24-12-11-23-18/h4-9,11-13,20H,1-3,10,14H2,(H,25,27)/t20-/m1/s1
InChIKeyPZUMZACXEGVYKN-HXUWFJFHSA-N
XLogP3.14
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide (CID 54581714) is 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1ccc2nccnc2c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide?
The InChIKey is PZUMZACXEGVYKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-16-5-7-17(8-6-16)30(28,29)26(20-3-1-2-10-25-21(20)27)14-15-4-9-18-19(13-15)24-12-11-23-18/h4-9,11-13,20H,1-3,10,14H2,(H,25,27)/t20-/m1/s1.
What are the key properties of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide?
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54581714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).